[gmx-users] Formyl parameters
shima_arasteh2001 at yahoo.com
Wed May 9 06:07:48 CEST 2012
What do you mean? Am I supposed to use CGenFF to derive parameters?
From: Peter C. Lai <pcl at uab.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Wednesday, May 9, 2012 5:20 AM
Subject: Re: [gmx-users] Formyl parameters
Where does swissparam get its parameters for charmm? and does it use custom atomtypes for generic molecules? I have been using CGenFF-derived parameters for molecules that aren't in base c36 and I think it's working well for me...
Sent from my Android phone with K-9 Mail. Please excuse my brevity.
Shima Arasteh <shima_arasteh2001 at yahoo.com> wrote:
Dear gmx users,
>My .pdb input file has a formyl group which is not defined in CHARMM27 and CHARMM36. So I got its .itp file through swissparam. Now I want to use its parametrs. As I read in gromacs.org , I need to include this .itp in .top file. How does it come when I have not got any .top file yet?
>Anybody can suggest me how I can use .itp file and solve my problem?
>Thanks in advance,
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