[gmx-users] Simulations in extreme conditions
C.Pruteanu at ed.ac.uk
Sun Feb 16 02:18:05 CET 2014
Dr. Vitaly Chaban wrote
>>> I am aware of the fact that GROMACS "doesn't really like" crystal
>>> but this is generally fine with me since I run my simulations in a
>>> which is experimentally know to be liquid state (both the water and
>>> methane). I am aware t hat it works best with liquids, and that is very
>>> since it is exactly the liquid phases of the mixture that I'm
>> At 600K and under 25kbar ... water&methane mixture ... liquid state
>> .... Hmmmm. Did you point out incorrect pressure?
> Sorry, my fault. I read "bar" as "Pa". The system should be liquid
> then. This does not change other considerations, though.
> Dr. Vitaly V. Chaban
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Thank you very much for your help. I will try and see what I can do about
the dipole moment and about the more exotic models for water. Thank you
again for your time!
Centre for Science at Extreme Conditions
University of Edinburgh, UK
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