Re: Solvent model other than TIP3 for use with CHARMM FF in NAMD??

From: Leonardo Sepulveda Durán (
Date: Mon Jun 20 2005 - 12:53:09 CDT

Ohhhh....that is gorgeous!!!! I didn't know F3C could be used with
CHARMM FF, I thought F3C was a FF-dependent water model.

I would like to ask how can F3C be implemented in NAMD. The default
TIP3 model in NAMD does not have flexible parameters, whereas F3C
does. It is necesary something other than a proper Topology and
parameter files for F3C?? and Where can I get a NAMD readable
Topology and parameter files for F3C???

I want to use NAMD because of CHARMM forcefield, there is a lot of
interesting tools in CHARMM pachage that can be used to study folding
in addition to explicit solvent; I think the use of the same FF is
requiered to obtain consistent and comparable results. As there is a
huge amount of dynamics information of CI2 in ENCAD, I would like to
test my simulations on it first to be able to extend it to the protein
I want to study.

Thanks a lot.

Universidad de Chile

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