Re: water models supported in NAMD

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Wed Feb 06 2008 - 12:48:38 CST

Funny you should mention that; I'm currently running a set of test
simulations of a TIP4P implementation that we've been working on. IIRC
TIP4PEw is a reparameterization and thus should be trivially supportable
using a similar mechanism. 5-site models like TIP5P could in principle
be done using a similar approach to what we've done for TIP4P, but I
have no plans to do so at the present.

Because this is still beyond bleeding-edge code (ie, not yet in the main
namd cvs), I don't want to make any promises on when it'll be generally
available, but once it hits cvs everyone should be able to try it out,
and I would *guess* that's probably going to happen in the next couple
months.

Best,
Peter

L. Michel Espinoza-Fonseca wrote:
> Hi people,
>
> I know this question has been posted before. I wonder if you guys who
> are involved in the development of NAMD are planning to include (in
> the near future) a feature to support other water models, such as
> TIP4P or TIP4P-Ew.
>
> Thanks!
> Michel
>

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