Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
Hi, On Fri, Aug 24, 2018 at 4:55 PM Szilárd Páll wrote: > On Fri, Aug 24, 2018 at 4:23 PM Mark Abraham > wrote: > > > Hi, > > the > > There's other examples, e.g. freeze groups, pressure coupling with > position > > restraints, maybe position restraints generally, generating velocities, > > size of steps, time constants of coupling algorithms. Obviously we can > > always improve docs and messages, but equally users aren't always going > to > > read them. :-) > > > > How does the consideration of needing to discard a fraction of a > production > > run (e.g. with trjconv -b) matter?. > > > That for some users/use-cases there may not be much difference between > (part of) the "preparation" stage and the "production" stage and therefore, > unless the user remembers to change the mdp option, they will get warnings > that will end up ignored. > What's a concrete example where a user who isn't over-using maxwarn has a new problem? > BTW, is it part of the proposal to make warnings fatal and remove -maxwarn, > i.e. require the user to eliminate certain/all warning through means? > No, or I'd have written that ;-) One might want to demonstrate the artefacts, or replicate old results with such methods, so the implementations remain useful to have available somehow. Mark -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
On Fri, Aug 24, 2018 at 4:23 PM Mark Abraham wrote: > Hi, > the > There's other examples, e.g. freeze groups, pressure coupling with position > restraints, maybe position restraints generally, generating velocities, > size of steps, time constants of coupling algorithms. Obviously we can > always improve docs and messages, but equally users aren't always going to > read them. :-) > > How does the consideration of needing to discard a fraction of a production > run (e.g. with trjconv -b) matter?. That for some users/use-cases there may not be much difference between (part of) the "preparation" stage and the "production" stage and therefore, unless the user remembers to change the mdp option, they will get warnings that will end up ignored. BTW, is it part of the proposal to make warnings fatal and remove -maxwarn, i.e. require the user to eliminate certain/all warning through means? > The point of the new option (which > defaults to production for backwards compatibility) is to avoid people > building the habit of using -maxwarn 99 when they needed to get their > pre-production grompp calls to always work (particularly in scripted > workflows). > > Mark > > On Fri, Aug 24, 2018 at 4:11 PM Szilárd Páll > wrote: > > > The thermostat choice is an easy example where there is a clear case to > be > > made for the proposed mdp option, but what other uses are these for such > an > > option? Unless there are at least a few, I'd say it's better to improve > the > > UI messages, option documentation, manual, etc. than introduce a ~ > > single-use option than to force users to set an option that may not even > be > > relevant (e.g. equilibration is simply chopped of with -b). > > > > -- > > Szilárd > > > > > > On Fri, Aug 24, 2018 at 3:36 PM Paul bauer > wrote: > > > > > To add my 2 cents to the discussion, I think having the explicit switch > > > between preparation and production runs will be definitely useful for > > > users, and I think it will also make it easier to rework the input > > > settings if we can simply have one check at the beginning that > > > determines if we are harsh in denying the use of options or not. As an > > > additional bonus, I think mdrun could decide based on this setting if > it > > > is more bold in stating if options are wrong or not, something that > gets > > > lost when people just default to use maxwarn as an option for grompp to > > > make errors go away. > > > > > > Cheers > > > > > > Paul > > > > > > On 24/08/2018 15:26, Justin Lemkul wrote: > > > > > > > > > > > > On 8/24/18 9:09 AM, Mark Abraham wrote: > > > >> Hi, > > > >> > > > >> You can't prevent misuse... give someone a scalpel and they might > > lose a > > > >> finger! The key targets for helping are the newer users who don't > > > >> have the > > > >> experience to know which way to hold the scalpel. If they can be > > > >> trained to > > > >> use these flags (e.g. because they see them in their tutorials) then > > the > > > >> warnings can have the intended effect. One can mitigate the impact > of > > > >> someone always running in the least safe mode by reporting on that > to > > > >> the > > > >> log file, so that they'll see it, and so will their collaborators, > or > > > >> their > > > >> peers when they archive and share their results. > > > > > > > > I also think there's value in having a user go into an .mdp file and > > > > set "stage = preparation" because now they (presumably) know that > what > > > > they are doing is applying an algorithm that is intended for a > > > > preparatory process. If we require a user to simply add -maxwarn 1 to > > > > their grompp command, the user begins to think "yeah, that's how I > can > > > > make that error go away." The former requires scientific thought, the > > > > latter emboldens carelessness. > > > > > > > > For those wondering the backstory, I started a Redmine at > > > > https://redmine.gromacs.org/issues/2622 because I felt we were a bit > > > > harsh in making the use of Berendsen a warning, because we also > > > > caution users against using Parrinello-Rahman for equilibration. So > if > > > > one shouldn't use Parrinello-Rahman and *can't* use Berendsen, what > > > > conclusion is the user to make about performing equilibration? In > this > > > > case, it's acceptable to use Berendsen, if and only if the user > > > > acknowledges that the resulting ensembles are wrong and therefore > > > > should not be collected as real data. > > > > > > > > -Justin > > > > > > > >> Mark > > > >> > > > >> On Fri, Aug 24, 2018 at 2:48 PM Victor Rosas Garcia > > > >> > > > >> wrote: > > > >> > > > >>> El jue., 23 ago. 2018 a las 17:03, Mark Abraham > > > >>> ( > > ) > > > >>> escribió: > > > >>> > > > Hi, > > > > > > [snip, snip] > > > Despite this, there are times when one might want to use such an > > > >>> algorithm, > > > and so we permit users to suppress warnings from grompp with > > -maxwarn. > > > However, encouraging such
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
Hi, There's other examples, e.g. freeze groups, pressure coupling with position restraints, maybe position restraints generally, generating velocities, size of steps, time constants of coupling algorithms. Obviously we can always improve docs and messages, but equally users aren't always going to read them. :-) How does the consideration of needing to discard a fraction of a production run (e.g. with trjconv -b) matter?. The point of the new option (which defaults to production for backwards compatibility) is to avoid people building the habit of using -maxwarn 99 when they needed to get their pre-production grompp calls to always work (particularly in scripted workflows). Mark On Fri, Aug 24, 2018 at 4:11 PM Szilárd Páll wrote: > The thermostat choice is an easy example where there is a clear case to be > made for the proposed mdp option, but what other uses are these for such an > option? Unless there are at least a few, I'd say it's better to improve the > UI messages, option documentation, manual, etc. than introduce a ~ > single-use option than to force users to set an option that may not even be > relevant (e.g. equilibration is simply chopped of with -b). > > -- > Szilárd > > > On Fri, Aug 24, 2018 at 3:36 PM Paul bauer wrote: > > > To add my 2 cents to the discussion, I think having the explicit switch > > between preparation and production runs will be definitely useful for > > users, and I think it will also make it easier to rework the input > > settings if we can simply have one check at the beginning that > > determines if we are harsh in denying the use of options or not. As an > > additional bonus, I think mdrun could decide based on this setting if it > > is more bold in stating if options are wrong or not, something that gets > > lost when people just default to use maxwarn as an option for grompp to > > make errors go away. > > > > Cheers > > > > Paul > > > > On 24/08/2018 15:26, Justin Lemkul wrote: > > > > > > > > > On 8/24/18 9:09 AM, Mark Abraham wrote: > > >> Hi, > > >> > > >> You can't prevent misuse... give someone a scalpel and they might > lose a > > >> finger! The key targets for helping are the newer users who don't > > >> have the > > >> experience to know which way to hold the scalpel. If they can be > > >> trained to > > >> use these flags (e.g. because they see them in their tutorials) then > the > > >> warnings can have the intended effect. One can mitigate the impact of > > >> someone always running in the least safe mode by reporting on that to > > >> the > > >> log file, so that they'll see it, and so will their collaborators, or > > >> their > > >> peers when they archive and share their results. > > > > > > I also think there's value in having a user go into an .mdp file and > > > set "stage = preparation" because now they (presumably) know that what > > > they are doing is applying an algorithm that is intended for a > > > preparatory process. If we require a user to simply add -maxwarn 1 to > > > their grompp command, the user begins to think "yeah, that's how I can > > > make that error go away." The former requires scientific thought, the > > > latter emboldens carelessness. > > > > > > For those wondering the backstory, I started a Redmine at > > > https://redmine.gromacs.org/issues/2622 because I felt we were a bit > > > harsh in making the use of Berendsen a warning, because we also > > > caution users against using Parrinello-Rahman for equilibration. So if > > > one shouldn't use Parrinello-Rahman and *can't* use Berendsen, what > > > conclusion is the user to make about performing equilibration? In this > > > case, it's acceptable to use Berendsen, if and only if the user > > > acknowledges that the resulting ensembles are wrong and therefore > > > should not be collected as real data. > > > > > > -Justin > > > > > >> Mark > > >> > > >> On Fri, Aug 24, 2018 at 2:48 PM Victor Rosas Garcia > > >> > > >> wrote: > > >> > > >>> El jue., 23 ago. 2018 a las 17:03, Mark Abraham > > >>> ( > ) > > >>> escribió: > > >>> > > Hi, > > > > [snip, snip] > > Despite this, there are times when one might want to use such an > > >>> algorithm, > > and so we permit users to suppress warnings from grompp with > -maxwarn. > > However, encouraging such behaviour leads to people abusing > > -maxwarn, and > > we'd all like to avoid that. > > > > [snip, snip] > > Following discussion among some developers, how do people feel > about a > > >>> new > > mdp option that permits users to specify e.g. "production" or > > "preparation," defaulting to "production." grompp retains its > current > > warning behaviour for "production," but merely advises about such > > issues > > when preparing systems. Do those names and behaviours seem > > suitable? Do > > >>> we > > need more flavours of calculation type? > > > > Hello Mark, > > >>> First of all, thanks for all the time and effort
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
The thermostat choice is an easy example where there is a clear case to be made for the proposed mdp option, but what other uses are these for such an option? Unless there are at least a few, I'd say it's better to improve the UI messages, option documentation, manual, etc. than introduce a ~ single-use option than to force users to set an option that may not even be relevant (e.g. equilibration is simply chopped of with -b). -- Szilárd On Fri, Aug 24, 2018 at 3:36 PM Paul bauer wrote: > To add my 2 cents to the discussion, I think having the explicit switch > between preparation and production runs will be definitely useful for > users, and I think it will also make it easier to rework the input > settings if we can simply have one check at the beginning that > determines if we are harsh in denying the use of options or not. As an > additional bonus, I think mdrun could decide based on this setting if it > is more bold in stating if options are wrong or not, something that gets > lost when people just default to use maxwarn as an option for grompp to > make errors go away. > > Cheers > > Paul > > On 24/08/2018 15:26, Justin Lemkul wrote: > > > > > > On 8/24/18 9:09 AM, Mark Abraham wrote: > >> Hi, > >> > >> You can't prevent misuse... give someone a scalpel and they might lose a > >> finger! The key targets for helping are the newer users who don't > >> have the > >> experience to know which way to hold the scalpel. If they can be > >> trained to > >> use these flags (e.g. because they see them in their tutorials) then the > >> warnings can have the intended effect. One can mitigate the impact of > >> someone always running in the least safe mode by reporting on that to > >> the > >> log file, so that they'll see it, and so will their collaborators, or > >> their > >> peers when they archive and share their results. > > > > I also think there's value in having a user go into an .mdp file and > > set "stage = preparation" because now they (presumably) know that what > > they are doing is applying an algorithm that is intended for a > > preparatory process. If we require a user to simply add -maxwarn 1 to > > their grompp command, the user begins to think "yeah, that's how I can > > make that error go away." The former requires scientific thought, the > > latter emboldens carelessness. > > > > For those wondering the backstory, I started a Redmine at > > https://redmine.gromacs.org/issues/2622 because I felt we were a bit > > harsh in making the use of Berendsen a warning, because we also > > caution users against using Parrinello-Rahman for equilibration. So if > > one shouldn't use Parrinello-Rahman and *can't* use Berendsen, what > > conclusion is the user to make about performing equilibration? In this > > case, it's acceptable to use Berendsen, if and only if the user > > acknowledges that the resulting ensembles are wrong and therefore > > should not be collected as real data. > > > > -Justin > > > >> Mark > >> > >> On Fri, Aug 24, 2018 at 2:48 PM Victor Rosas Garcia > >> > >> wrote: > >> > >>> El jue., 23 ago. 2018 a las 17:03, Mark Abraham > >>> ( ) > >>> escribió: > >>> > Hi, > > [snip, snip] > Despite this, there are times when one might want to use such an > >>> algorithm, > and so we permit users to suppress warnings from grompp with -maxwarn. > However, encouraging such behaviour leads to people abusing > -maxwarn, and > we'd all like to avoid that. > > [snip, snip] > Following discussion among some developers, how do people feel about a > >>> new > mdp option that permits users to specify e.g. "production" or > "preparation," defaulting to "production." grompp retains its current > warning behaviour for "production," but merely advises about such > issues > when preparing systems. Do those names and behaviours seem > suitable? Do > >>> we > need more flavours of calculation type? > > Hello Mark, > >>> First of all, thanks for all the time and effort you put into these > >>> matters. > >>> > >>> Regarding these new flavours of calculation, how will these new > >>> flavours > >>> prevent abuse? If people are abusing -maxwarn, what will keep these > >>> same > >>> people from using always "preparation" to suppress the warnings? > >>> GROMACS > >>> is a great program but in the end, it boils down to the fundamental > >>> question "do you want to do a good job or a bad job?" I'm all for > >>> getting > >>> clearer error messages and more complete warnings (sometimes I have > >>> learned > >>> from them). > >>> > >>> just my 2 cents > >>> > >>> Victor > >>> -- > >>> Gromacs Users mailing list > >>> > >>> * Please search the archive at > >>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > >>> posting! > >>> > >>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >>> > >>> * For (un)subscribe requests visit > >>>
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
To add my 2 cents to the discussion, I think having the explicit switch between preparation and production runs will be definitely useful for users, and I think it will also make it easier to rework the input settings if we can simply have one check at the beginning that determines if we are harsh in denying the use of options or not. As an additional bonus, I think mdrun could decide based on this setting if it is more bold in stating if options are wrong or not, something that gets lost when people just default to use maxwarn as an option for grompp to make errors go away. Cheers Paul On 24/08/2018 15:26, Justin Lemkul wrote: On 8/24/18 9:09 AM, Mark Abraham wrote: Hi, You can't prevent misuse... give someone a scalpel and they might lose a finger! The key targets for helping are the newer users who don't have the experience to know which way to hold the scalpel. If they can be trained to use these flags (e.g. because they see them in their tutorials) then the warnings can have the intended effect. One can mitigate the impact of someone always running in the least safe mode by reporting on that to the log file, so that they'll see it, and so will their collaborators, or their peers when they archive and share their results. I also think there's value in having a user go into an .mdp file and set "stage = preparation" because now they (presumably) know that what they are doing is applying an algorithm that is intended for a preparatory process. If we require a user to simply add -maxwarn 1 to their grompp command, the user begins to think "yeah, that's how I can make that error go away." The former requires scientific thought, the latter emboldens carelessness. For those wondering the backstory, I started a Redmine at https://redmine.gromacs.org/issues/2622 because I felt we were a bit harsh in making the use of Berendsen a warning, because we also caution users against using Parrinello-Rahman for equilibration. So if one shouldn't use Parrinello-Rahman and *can't* use Berendsen, what conclusion is the user to make about performing equilibration? In this case, it's acceptable to use Berendsen, if and only if the user acknowledges that the resulting ensembles are wrong and therefore should not be collected as real data. -Justin Mark On Fri, Aug 24, 2018 at 2:48 PM Victor Rosas Garcia wrote: El jue., 23 ago. 2018 a las 17:03, Mark Abraham ( ) escribió: Hi, [snip, snip] Despite this, there are times when one might want to use such an algorithm, and so we permit users to suppress warnings from grompp with -maxwarn. However, encouraging such behaviour leads to people abusing -maxwarn, and we'd all like to avoid that. [snip, snip] Following discussion among some developers, how do people feel about a new mdp option that permits users to specify e.g. "production" or "preparation," defaulting to "production." grompp retains its current warning behaviour for "production," but merely advises about such issues when preparing systems. Do those names and behaviours seem suitable? Do we need more flavours of calculation type? Hello Mark, First of all, thanks for all the time and effort you put into these matters. Regarding these new flavours of calculation, how will these new flavours prevent abuse? If people are abusing -maxwarn, what will keep these same people from using always "preparation" to suppress the warnings? GROMACS is a great program but in the end, it boils down to the fundamental question "do you want to do a good job or a bad job?" I'm all for getting clearer error messages and more complete warnings (sometimes I have learned from them). just my 2 cents Victor -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
On 8/24/18 9:09 AM, Mark Abraham wrote: Hi, You can't prevent misuse... give someone a scalpel and they might lose a finger! The key targets for helping are the newer users who don't have the experience to know which way to hold the scalpel. If they can be trained to use these flags (e.g. because they see them in their tutorials) then the warnings can have the intended effect. One can mitigate the impact of someone always running in the least safe mode by reporting on that to the log file, so that they'll see it, and so will their collaborators, or their peers when they archive and share their results. I also think there's value in having a user go into an .mdp file and set "stage = preparation" because now they (presumably) know that what they are doing is applying an algorithm that is intended for a preparatory process. If we require a user to simply add -maxwarn 1 to their grompp command, the user begins to think "yeah, that's how I can make that error go away." The former requires scientific thought, the latter emboldens carelessness. For those wondering the backstory, I started a Redmine at https://redmine.gromacs.org/issues/2622 because I felt we were a bit harsh in making the use of Berendsen a warning, because we also caution users against using Parrinello-Rahman for equilibration. So if one shouldn't use Parrinello-Rahman and *can't* use Berendsen, what conclusion is the user to make about performing equilibration? In this case, it's acceptable to use Berendsen, if and only if the user acknowledges that the resulting ensembles are wrong and therefore should not be collected as real data. -Justin Mark On Fri, Aug 24, 2018 at 2:48 PM Victor Rosas Garcia wrote: El jue., 23 ago. 2018 a las 17:03, Mark Abraham ( ) escribió: Hi, [snip, snip] Despite this, there are times when one might want to use such an algorithm, and so we permit users to suppress warnings from grompp with -maxwarn. However, encouraging such behaviour leads to people abusing -maxwarn, and we'd all like to avoid that. [snip, snip] Following discussion among some developers, how do people feel about a new mdp option that permits users to specify e.g. "production" or "preparation," defaulting to "production." grompp retains its current warning behaviour for "production," but merely advises about such issues when preparing systems. Do those names and behaviours seem suitable? Do we need more flavours of calculation type? Hello Mark, First of all, thanks for all the time and effort you put into these matters. Regarding these new flavours of calculation, how will these new flavours prevent abuse? If people are abusing -maxwarn, what will keep these same people from using always "preparation" to suppress the warnings? GROMACS is a great program but in the end, it boils down to the fundamental question "do you want to do a good job or a bad job?" I'm all for getting clearer error messages and more complete warnings (sometimes I have learned from them). just my 2 cents Victor -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org. -- == Justin A. Lemkul, Ph.D. Assistant Professor Virginia Tech Department of Biochemistry 303 Engel Hall 340 West Campus Dr. Blacksburg, VA 24061 jalem...@vt.edu | (540) 231-3129 http://www.thelemkullab.com == -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
El jue., 23 ago. 2018 a las 17:03, Mark Abraham () escribió: > Hi, > > [snip, snip] > Despite this, there are times when one might want to use such an algorithm, > and so we permit users to suppress warnings from grompp with -maxwarn. > However, encouraging such behaviour leads to people abusing -maxwarn, and > we'd all like to avoid that. > > [snip, snip] > Following discussion among some developers, how do people feel about a new > mdp option that permits users to specify e.g. "production" or > "preparation," defaulting to "production." grompp retains its current > warning behaviour for "production," but merely advises about such issues > when preparing systems. Do those names and behaviours seem suitable? Do we > need more flavours of calculation type? > > Hello Mark, First of all, thanks for all the time and effort you put into these matters. Regarding these new flavours of calculation, how will these new flavours prevent abuse? If people are abusing -maxwarn, what will keep these same people from using always "preparation" to suppress the warnings? GROMACS is a great program but in the end, it boils down to the fundamental question "do you want to do a good job or a bad job?" I'm all for getting clearer error messages and more complete warnings (sometimes I have learned from them). just my 2 cents Victor -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
Re: [gmx-users] Feedback wanted - mdp option for preparation vs production
So preparation turns the "warnings" into "notes"? Sounds like a good idea here. I actually do 6 runs through grompp / mdrun before my systems are ready for production. Don't think you need more flavours than that, though might need one for minimisation? Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu - When the only tool you own is a hammer, every problem begins to resemble a nail. On Fri, 24 Aug 2018 at 08:02, Mark Abraham wrote: > > Hi, > > In recent years, grompp has grown some more strident warnings that try to > help GROMACS users understand when their .mdp choices might lead to > calculations that are known not to simulate real physics. Berendsen-style > weak coupling algorithms (for either temperature or pressure) are known to > produce the wrong velocity distributions, for example. > > Despite this, there are times when one might want to use such an algorithm, > and so we permit users to suppress warnings from grompp with -maxwarn. > However, encouraging such behaviour leads to people abusing -maxwarn, and > we'd all like to avoid that. > > One important special case is equilibration, where it is often advisable to > use Berendsen pressure coupling while preparing the system, and then a > different coupling algorithm approach for production simulation. Currently > grompp can't be sure whether its input is intended for production > simulation, or merely preparation for simulation. > > Following discussion among some developers, how do people feel about a new > mdp option that permits users to specify e.g. "production" or > "preparation," defaulting to "production." grompp retains its current > warning behaviour for "production," but merely advises about such issues > when preparing systems. Do those names and behaviours seem suitable? Do we > need more flavours of calculation type? > > Mark > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
