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