VMD-L Mailing List

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Jun 01 2010 - 21:11:12 CDT

Hi Edelmiro,
as long as you're using a recent version, VMD should write whatever
types are in the vmd "type" field into the appropriate place in the mol2
file. You just have to be able to get the Charmm types into VMD (I don't
know how much MSI Charmm differs from the academic version). You may
need to do some string replacement in the mol2 file to change the flag
specifying what kind of atom types are in there, since VMD doesn't store
that information.
Best,
Peter

On 05/31/2010 05:45 AM, Edelmiro Moman wrote:
> Hello,
>
> For programs such as SEED and GANDI, I need to be able to produce Mol2
> files with Charmm (MSI) atom types rather than TRIPOS atom types. Is
> this possible with VMD?
>
> Best regards,
>
> --
> Edelmiro Moman, PhD
> Campus Limpertsberg, BRB 1.11B
> Luxembourg Centre for Systems Biomedicine (LCSB)
> 162a avenue de la Faïencerie
> L-1511 Luxembourg
>
> http://wwwen.uni.lu/lcsb
> http://www.edelmiromoman.eu/