Re: [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-boun...@gromacs.org [gmx-users-boun...@gromacs.org] on 
behalf of Amit Choubey [kgp.a...@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 
<kumar...@buckeyemail.osu.edu <mailto:kumar...@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

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