Re: SPC/E water model

From: Ilya Chorny (ichorny_at_gmail.com)
Date: Thu Jun 28 2007 - 10:38:57 CDT

Looks in the gromacs topolgy files for SPC/E (spce.itp) and edit the Charmm
TIP3P water model parameters accordingly (i.e. make changes to the top and
par files to reflect spc/e). Cut and paste the TIP3 topology rename it SPCE
and edit accodringly. Also make the necessary changes to the prm file. The
only difference between SPC/E and TIP3p is the bondlengths/angles and the
charges.

For SPC/E the charge on the OW is -.8476.
The OH bodlength is 1.0 A
The angle is 109.47

For TIP3P the charge on the OW is -.8314.
The OH bondlength is 1.5A.
The angle is 104.52.

On 6/28/07, Anuradha Mittal <anuradha.mittal_at_gmail.com> wrote:
>
> Hi NAMD users,
>
> I want to simulate a protein using SPC/E water models. I have done some
> search but have not been able to find the parameter files.
> Can anyone give me some insight into where I can get topology and
> parameter files which include SPC water model?
>
> Thank you all in advance.
>
> Anu
>

-- 
Ilya Chorny Ph.D.

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:46:34 CST