[gmx-users] Error in energy minimization
jalemkul at vt.edu
Tue Dec 18 01:20:13 CET 2012
On 12/17/12 7:17 PM, Kieu Thu Nguyen wrote:
> Dear All,
> When i do step EM, the output file .gro is separated into many step.pdb
> files . And many errors "Water molecule starting at atom XXX can not be
> settled" appears. And the potential energy is positive !
> What should i do to solve it ?
Please consult the list archive and Gromacs website first. This is an error
that is posted probably every other day. Likely some of the thousands of posts
in the archive will help, as well as
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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