VMD-L Mailing List
From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Jun 04 2013 - 11:25:10 CDT
- Next message: Josh Vermaas: "Re: autopsf"
- Previous message: Mayne, Christopher G: "Re: molfracture force field"
- In reply to: Mayne, Christopher G: "Re: molfracture force field"
- Next in thread: Prof. Eddie: "Re: molfracture force field"
- Reply: Prof. Eddie: "Re: molfracture force field"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
Probably in the peptide builder?
Anyway, you could just run the pdb through psfgen but load in the new topology file and alias a couple of the atom names that changed.
On Jun 4, 2013, at 10:12 AM, Mayne, Christopher G wrote:
> Where in Molefacture does the force field come into play? I don't know if all plugins use it, but the readcharmmpar plugin keeps a copy of CHARMM27 protein and CHARMM36 lipid parameters in the scripts/tcl/readcharmmpar1.2 folder.
>
> What, specifically are you trying to do?
>
> Regards,
>
> Christopher Mayne
>
>
> On Jun 4, 2013, at 7:12 AM, Prof. Eddie wrote:
>
>> Anyone have any ideas? Is it hard coded?
>>
>>
>> On Wed, May 29, 2013 at 3:32 PM, Prof. Eddie <eackad_at_siue.edu> wrote:
>> Hi all,
>> Is there a simple way to change the force-field that molfracture uses (or even more broadly the parameter file for all vmd related things)? I'd like to try using the charmm36 force field.
>> Thansk<
>> Eddie
>>
>> --
>> _________________________________________________________
>> Edward Ackad, Ph.D
>> Assistant Professor of Physics
>> Computational Nanophotonics
>> Southern Illinois University Edwardsville
>> (618) 650-2390
>>
>>
>>
>> --
>> _________________________________________________________
>> Edward Ackad, Ph.D
>> Assistant Professor of Physics
>> Computational Nanophotonics
>> Southern Illinois University Edwardsville
>> (618) 650-2390
>
- Next message: Josh Vermaas: "Re: autopsf"
- Previous message: Mayne, Christopher G: "Re: molfracture force field"
- In reply to: Mayne, Christopher G: "Re: molfracture force field"
- Next in thread: Prof. Eddie: "Re: molfracture force field"
- Reply: Prof. Eddie: "Re: molfracture force field"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]