On 1/27/13 9:56 PM, Xu Dong Huang wrote:
If I don't specify -extend (time) , will it automatically use the time step
defined in the .tpr i'm using?
Runs can be extended with -extend, -until, or with -nsteps. If you don't apply
any of those, then yes, the number of steps in the .tpr file is maintained.
Or should I just define the time anyway ?
If you don't, your run won't do anything.
-Justin
Thanks
Xu Dong Huang
Chemical & Biochemical Engineering
Rutgers School of Engineering
[email protected]
On Jan 27, 2013, at 9:54 PM, Xu Dong Huang <[email protected]> wrote:
Thank you. I was just reading that as well, but didn't realize it could also be
used to extend. I thought it was just runs that terminated early.
Thanks
Xu Dong Huang
Chemical & Biochemical Engineering
Rutgers School of Engineering
[email protected]
On Jan 27, 2013, at 9:51 PM, Justin Lemkul <[email protected]> wrote:
On 1/27/13 9:49 PM, Xu Dong Huang wrote:
Dear advanced users,
I'm trying determine the procedure for extending NPT run (i.e I realized the
NPT run I did wasn't long enough, so I wish to run it for another million
steps. ) what should I do to set up the run again continuing with the previous
data?
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the www interface
or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
