[gmx-users] tpbconv for following runs

[Ester Chiessi]

Thanks for your "real time" answer.

David van der Spoel wrote:

> On Mon, 2003-03-10 at 10:05, Ester Chiessi wrote:
> > Hi all,
> >
> > I'm using tpbconv to produce an MD calculation by following runs.
> >
> > To syntax is:
> >
> > tpbconv -s run1.tpr -f run1.trr -extend 1.0 -o run2
> >
> >
> >
> > Gromacs:   VERSION 3.1.4 (double precision)
> >     Kinetic En.   Total Energy    Temperature Pressure (bar)
> >     1.94824e+04   -8.19828e+04    3.03304e+02    5.93431e+01
> >
> >
> >     Kinetic En.   Total Energy    Temperature Pressure (bar)
> >     1.94640e+04   -8.20011e+04    3.03019e+02    7.98155e+01
> >
> > I expected that all terms were identical, not only the potential energy
> > contributions.
> >
> > May I consider negligible these discrepances?
>
> This is due to temperature coupling and has been discussed on the list
> recently. Turning off t coupling should resolve this problem.
>
> Someone wanted to fix this IIRC.

Sorry, could you explain better this last sentence, please?

>
>
> --
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel,        Dept. of Cell & Mol. Biology
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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--
Ester Chiessi
Dipartimento di Scienze e Tecnologie Chimiche
Universita' di Roma "Tor Vergata"
Via della Ricerca Scientifica
00133 Roma (Italy)
http://www.stc.uniroma2.it/cfmacro/cfmacroindex.htm
e-mail: ester.chiessi at uniroma2.it
Phone: 39*6*72594462
       39*6*72594874
Fax:39*6*72594328