yujie.wu at hec.utah.edu
Thu Feb 9 21:42:38 CET 2006
> Yujie Wu wrote:
> > Hi,
> > I am wondering why in gromacs a restarted MD simulation will not reproduce the
> > trajectory by a continuous one.
> > The test I did was to run a 4-step MD and got the final .gro file. Then ran a
> > 2-step MD, generating the tpr using "tpbconv -s -f -e -extend", then ran it and
> > got the final .gro file. A diff of the two .gro files tells me that they are
> > different even in the third decimal place. The `nstxout', `nstvout', `nstfout',
> > and `nstenergy' variables were set to 1. The Gromacs version is 3.3 (single
> > precision).
> > Any idea where and what the problem is? Thanks in advance.
> are you sure these simulations did the same number of steps? Please check!
Thanks. I just double-checked. They had the same number of steps.
> > Yujie
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> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
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