[gmx-users] Regarding GROMACS

[Terry]

Hi,

You need to rerun grompp with revised .mdp file to generate a new .tpr file
for you new, longer runs. mdrun doesn't interact with .mdp file directly.

Regards
Terry


On Fri, Jul 3, 2015 at 9:57 AM, Sivanandam M <sivanandamphy at gmail.com>
wrote:

> Dear Gromacs users,
>                                    I have problem in running final step
> (md.mdp). i ran the job as  nsteps=5000, dt=0.002, it is for 10 PS level.
> it runs properly. After that i increased the values  nsteps= 50000, 500000
> dt =0.002, (that means 100 PS , 1000 PS) in md.mdp file.It also gives
> output same as a  10 PS. i have attached my md.mdp and Gromacs script file
> from this mail. Please give your valuable suggestion how to  I run more
> than 10 PS level.
>
> Thank you
>
> --------------------------------------------------------
> M.SIVANANDAM
> Research Scholar
> Department of Physics
> Periyar University
> Salem-636 011
> Mobile- 9965582730, 9042066076
> --------------------------------------------------------
>
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