[gmx-users] Understanding of production run with same parameters in md.mdp file

minnale minnale_gnos at rediffmail.com
Thu May 29 11:02:57 CEST 2008


Thanks for your prompt reply Florian, 
If I use grompp followed by mdrun commands instead of tpbconv with extend option in case of 1ns interval for 5ns simulation, will it show any difference?
Thanks in advance  



On Thu, 29 May 2008 Florian Haberl wrote :
>Hi,
>
>
>On Thursday, 29. May 2008 08:53, minnale wrote:
> > Hi all,
> > If I want to run production step for 5ns with same parameters of long run.
> > can I mention whole simulation nsteps at a time in md.mdp file or run
> > simulations with 1ns interval with same parameters for 5 times, but in
> > second way each time we have to use either tpbconv with extend option or
> > grompp command.
> >
> >  Will it cause any difference if we run in above mentioned ways and any
> > drastical changes occurs in results? Thanks in advance.
>
>No there will be no differences if you use tpbconv like described in
>
>http://wiki.gromacs.org/index.php/Doing_Restarts
>
>to restart simulation.
>
>
>Greetings,
>
>Florian
>
>
>
>--
>-------------------------------------------------------------------------------
>  Florian Haberl
>  Computer-Chemie-Centrum
>  Universitaet Erlangen/ Nuernberg
>  Naegelsbachstr 25
>  D-91052 Erlangen
>  Telephone:  	+49(0) − 9131 − 85 26573
>  Mailto: florian.haberl AT chemie.uni-erlangen.de
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