Justin, Thanks, Its working on Gromacs4.0.7. -- Vandana Kumari ________________________________________ From: [email protected] [[email protected]] on behalf of Justin A. Lemkul [[email protected]] Sent: Tuesday, May 25, 2010 6:23 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] Restarting after NVT: continuation error
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:* [email protected] [[email protected]] on > behalf of Amit Choubey [[email protected]] > *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 > <[email protected] <mailto:[email protected]>> 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 > > > > > > > > -- > gmx-users mailing list [email protected] > <mailto:[email protected]> > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before > posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected] > <mailto:[email protected]>. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > -- ======================================== 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 ======================================== -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
