[gmx-users] Formyl parameters

Peter C. Lai pcl at uab.edu
Wed May 9 02:50:41 CEST 2012

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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