[gmx-users] Restarting after NVT: continuation error

VANDANA KUMARI kumari.5 at buckeyemail.osu.edu
Tue May 25 23:58:31 CEST 2010

Hi Amit,

thanks for the reply. I am using gen_vel = no in my mdp file.but I am wondering why I am getting warning message when I am using "continuation = yes" or "continuation = no ". grompp is not recognizing continuation as parameter.
Am I doing something wrong?

Vandana Kumari
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Amit Choubey [kgp.amit at gmail.com]
Sent: Tuesday, May 25, 2010 5:51 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Restarting after NVT: continuation error

On Tue, May 25, 2010 at 2:32 PM, VANDANA KUMARI <kumari.5 at buckeyemail.osu.edu<mailto:kumari.5 at buckeyemail.osu.edu>> wrote:

Hello Gromacs Users,

I am trying to make tpr file for NPT equilibration after NVT equilibration using

grompp -f npt.mdp -c nvt.gro -t nvt.trr -p topol.top -n index.ndx -o npt.tpr

I am using  parameter " continuation = yes " in npt.mdp  for restarting after NVT, but I am getting this warning massage:

 WARNING 1 [file npt.mdp, line unknown]:
  Unknown left-hand 'continuation' in parameter file

well to continue why dont you use the same velocities ; just say gen_vel = no

Please help me with this issue.

Thank you

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