[gmx-users] SUSPICIOUS: Pressure scaling ...
feenstra at chem.vu.nl
Tue Jul 27 10:07:22 CEST 2004
Tandia, Adama wrote:
> Dear ALL:
> I'm running (or trying to run) a MD with the following .mdp file ( s system composed of 10 different ions)
> A room temperature and 1 bar:
> I searched the user list and I tried many different values of tau_p (from 0.1 to 70 (!) )but that did not help at all.
> The same .mdp file adapted to Si only works perfectly!
You do not explain what your problem is. Which error mesage(s) do you get?
Is there a reason to couple each type of ion to a separate temperature
bath? In general, if they are sufficiently in contact with each other,
energy exchange should be sufficient to equilibrate temperature differences,
and you could (and should) couple the whole system to one bath.
Two baths are generally used for a large solute in solvent (e.g. protein
in water) where energy echange at the solute-solvent interface may be
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| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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