[gmx-users] tpbconv for following runs

[David van der Spoel]

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.

-- 
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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