[gmx-users] Restarting after NVT: continuation error

[Justin A. Lemkul]

VANDANA KUMARI wrote:
> 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?

What version of Gromacs are you using?  The "continuation" keyword was 
introduced in the 4.0.x series to replace "unconstrained_start" from versions up 
to, and including 3.3.3.

-Justin

> 
> Thanks,
> --
> 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
> 
> amit
> 
>     Please help me with this issue.
> 
>     Thank you
>     --
>     Vandana
> 
> 
> 
> 
> 
> 
> 
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-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================