Re: PSF and PDB file for SWM4 water models

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Thu May 26 2011 - 09:39:22 CDT

We haven't extended psfgen to handle Drude yet. You'll need to use a
sufficiently new version of CHARMM in the meantime to generate a pdb and
an x-plor-style pdf (with atom type names rather than numbers).

-Jim

On Thu, 26 May 2011, saman amiri wrote:

> Hi,
>
> I am going to perform MD simulations using SWM4 water model. As
> mentioned before, NAMD Supports CHARMM Drude polarizable force field.
> However, there is no documentation regarding how to create PSF and PDB
> files for such a simulation. I used CHARMM toppar file
> "toppar_drude_master_c36a1.str " along with VMD to generate the PSF and
> PDB file but, it dose not work at all. The resulted files are not OK. Is
> there any comment about such a problem? Can someone please let me know
> how to deal with the problem.
>
> Thanks,
> Saman
>

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