Re: Water density in the solvate plugin

From: Kenno Vanommeslaeghe (
Date: Mon Jul 29 2013 - 10:34:11 CDT

On 07/26/2013 11:58 AM, Axel Kohlmeyer wrote:
> in the second case you do the same, but then rescale the box to your
> liking and the desired density and then keep equilibrating in NVT
> ensemble.

I'd like to add for David's information that, if the density of real-life
water is higher than the "natural density" of the model of choice, this
procedure will impose a pressure on the system that can be very high.
Fortunately, processes that don't involve gases *generally* don't change
much under moderately high pressure. Conversely, if the density of
real-life water would be *lower* (which doesn't seem to be the case here),
serious artefacts are likely to occur.

The standard procedure for which water models are thoroughly validated
would be option a) in Axel's e-mail, so I'd recommend sticking with an NPT
equilibrated volume unless you have a very good reason.

This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:23:31 CST