[gmx-users] CTP .gro and .itp file
ramezanpour.mohsen at gmail.com
Thu Feb 11 18:42:00 CET 2016
I am interested in doing MD simulation on protein and CTP molecule,
preferably in amber99sb-ildn ff in Gromacs. Well, I think we can also use
GAFF for CTP in combination with amber99-sb-ildn for protein. Please
correct me if I am wrong.
There are parameter files for ATP and GTP in .prep and .frcmod formats in
I have also .prep and .frcmod files for CTP from a published work.
I found relevant useful discussions in mailing list, for ATP though:
adding ATP parms to AMBER99
acetonitrile from amber to gromacs
Chandan ( 2010-02-05).
However, before going through all file transform process between amber and
Gromacs, I was wondering if there is any parameter file (.gro and .itp)
available for CTP around or if there is any database I can find there.
Thanks in advance for your comments
*Rewards work better than punishment ...*
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