yujie.wu at hec.utah.edu
Thu Feb 9 19:48:07 CET 2006
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
Any idea where and what the problem is? Thanks in advance.
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