[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,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users