[gmx-users] energy terms in following runs
David van der Spoel
spoel at xray.bmc.uu.se
Fri Feb 21 19:22:20 CET 2003
On Fri, 2003-02-21 at 14:52, Ester Chiessi wrote:
> Energy terms of the last frame of 'a' are different from the corresponding
> of the first frame of 'b'. In particular, T (around 300K) increases of
> aboult 7 degrees and the bond term varies of about 3 percent.
> Pheraps this happened because I changed the time step?
> I'd like to be sure of the continuity of the dynamics towards the
> equilibrium in a procedure that goes on by following steps.
> Thanks for every contribution,
I'm confused. You can not change parameters from one run to the other
when you use tpbconv. However, if you don't use tpbconv, but use grompp
you can do it, but have to take to modify your mdp file such taht:
buncstart = true
gen_vel = no
If you change the time step the kinetic energy will be discontinuous.
Don't know about other terms.
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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