jalemkul at vt.edu
Sat Mar 10 18:33:38 CET 2018
On 3/10/18 12:31 PM, Amin Rouy wrote:
> Thank you Justin.
> What if we do not know the phase of the final result? of if we are in 2
> phase region (gas-liquid)
If you're applying PBC you have to use linear as your comm-mode (grompp
will fail otherwise, so that's a pretty good hint).
> On Sat, Mar 10, 2018 at 6:25 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>> On 3/10/18 12:17 PM, Amin Rouy wrote:
>>> Dear Gromacs people,
>>> I have a question please.
>>> In which condition we must use center of mass removal? Is that optional or
>> Typically necessary.
>> and how to know which mode (linear or angular) is better for our
>> Linear is only for condensed-phase systems, angular is only for vacuum
>> Justin A. Lemkul, Ph.D.
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Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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