[gmx-users] Re: TIP3P versus SPC?

Alan Wilter Sousa da Silva alan at biof.ufrj.br
Thu Feb 20 15:11:51 CET 2003

Hi Michael,

	I did short tests with spce and I got a paper with Dr. der Spoel.
Maybe I'll try some simulations with tip3 and tip4, just to check.

BTW, since I checked all water itp files due to your observation about
exclusion, that lead me to think if only SPC and TIP3 waters are available
for OPLS?

On Thu, 20 Feb 2003, Michael Shirts wrote:

> To answer the person who was asking about SPC/E water - I don't plan on
> running any comparisons, but if you REALLY want to know the answer for sure,
> you should run it yourself.  Don't trust people like me who can't figure out
> that the exculsions are set up wrong ;)


Alan Wilter S. da Silva
 Laboratório de Física Biológica
  Instituto de Biofísica Carlos Chagas Filho
   Universidade do Brasil/UFRJ
    Rio de Janeiro, Brasil

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