[gmx-users] Simulation at high temperature

rajat desikan rajatdesikan at gmail.com
Wed Jul 16 09:28:54 CEST 2014


Hi,
You need to perform the NVT and NPT equilibration at 353.1 K and then use
your equilibrated system for the production run.


On Wed, Jul 16, 2014 at 10:55 AM, bharat gupta <bharat.85.monu at gmail.com>
wrote:

> Hi,
>
> I first simulated my protein system at 300 K. Now I want to simulate the
> same protein system at high temperature (353.15 K). So, do I need to
> perform the npt and nvt equilibration again at 353.1 K first and then the
> final production run ?? Will it be okay to change the temp only in the
> production run file alone and continue the simulation ? Please respond
>
>
>
> Regards
> -------
> Bharat
> --
> 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-request at gromacs.org.
>



-- 
Rajat Desikan (Ph.D Scholar)
Prof. K. Ganapathy Ayappa's Lab (no 13),
Dept. of Chemical Engineering,
Indian Institute of Science, Bangalore


More information about the gromacs.org_gmx-users mailing list