Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Dear Mark, Many many thanks for your kind suggestion. I have also gone through the official Gromacs manual about table potential initially. But I was in a bit confusion. Thanks again Warm regards Debdas On Tue, Mar 13, 2018 at 1:53 PM, Mark Abraham wrote: > Hi, > >

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

unsubscribe On Tue, Mar 13, 2018 at 1:53 PM, Mark Abraham wrote: > Hi, > > I already suggested where to go and find the answer, but you looked > somewhere else... The PDF you linked is kindly contributed by another user, > but not official. Anyway, apparently my memory

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Hi, I already suggested where to go and find the answer, but you looked somewhere else... The PDF you linked is kindly contributed by another user, but not official. Anyway, apparently my memory is wrong and you can't do what you want. From the reference manual: If you want to have different

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Dear Mark, Thanks for your response. Yes, I have gone through that document. (link: http://www.gromacs.org/@api/deki/files/94/=gromacs_nb.pdf). I have tried using energy-group pairs to take from table file and those are not in the energygrps should take from Gromacs. But the document says that

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Hi, Yes, you can specify which energy-group pairs get which tables, and which do not get any (thus get the normal thing). Did you check out the documentation yet? Mark On Mon, Mar 12, 2018 at 5:30 PM Debdas Dhabal wrote: > Hello everyone, > > Could anyone of you help

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Hello everyone, Could anyone of you help me regarding the aforementioned problem. It would be very nice of you. Thanks in advance. With regards Debdas On Sat, Mar 10, 2018 at 1:30 PM, Debdas Dhabal wrote: > Dear Mark, > > Thanks so much for your prompt reply. I had

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Dear Mark, Thanks so much for your prompt reply. I had gone through that manual and I was able to use two different non-bonded potential for two different energy groups using table potential. But my question is a bit different. May be I was not able to make my question clear. I know the fact

Re: [gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Hi, Yes, if you check out the documentation of tabulated non-bonded interactions in the reference manual, you will see that you can apply different tables for particles when drawn from different energy groups. Mark On Sat, Mar 10, 2018 at 1:06 AM Debdas Dhabal wrote: >

[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ?

Hello everyone, This question may be very simple to most of the Gromacs user. I wonder if Gromacs allow us to use both user-defined non-bonded potentials (Table potential) as well as Gromacs predefined potential at the same time. For example, if I have a system with a solute in a solvent and for