[gmx-users] Error in energy minimization
Kieu Thu Nguyen
kieuthu2212 at gmail.com
Tue Dec 18 01:26:40 CET 2012
Thank Justin !
On Tue, Dec 18, 2012 at 7:20 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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