[gmx-users] Simulations in extreme conditions

CipPruteanu 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
>>> structure,
>>> but this is generally fine with me since I run my simulations in a
>>> region
>>> 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
>>> well
>>> since it is exactly the liquid phases of the mixture  that I'm
>>> interested
>>> in.
>> 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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Dear Vitaly,

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!

Yours respectfully,

PhD Student
Centre for Science at Extreme Conditions
University of Edinburgh, UK
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