That works, wish you could choose more force fields in the anti-chamber as a plugin. There's some auxillary scripts also for martini and gromos force fields to .psf but they were mostly for the ff19, so partial atom. They antichamber is probably easier, and if you get something in ff19 (or better 22 as an all atom) you just have to add a few missing hydrogens for the first, etc...the problem I had was the naming schemes go from simple numbers (listed say as angles 1-4-3) to deffinitions, (CA-C-H) so easy to make mistakes...
Stephan Watkins
Gesendet: Dienstag, 07. Mai 2013 um 01:03 Uhr
Von: "micheal j twin" <michealj.t...@gmail.com>
An: gmx-users@gromacs.org
Betreff: Re: [gmx-users] Proteins with ADP & ATP cofactors
Von: "micheal j twin" <michealj.t...@gmail.com>
An: gmx-users@gromacs.org
Betreff: Re: [gmx-users] Proteins with ADP & ATP cofactors
Dear Stephan,
thank you for your reply.
I'm performing some test with antechamber for a de-novo parametrization,
hope to see some good results with it.
> You probably have to do a hand job. Look at the .itp/top files and then
the force field parmeters, here's not many atoms, so it would take only a
couple hours.
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thank you for your reply.
I'm performing some test with antechamber for a de-novo parametrization,
hope to see some good results with it.
> You probably have to do a hand job. Look at the .itp/top files and then
the force field parmeters, here's not many atoms, so it would take only a
couple hours.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
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