[gmx-users] Amino acid simulation

[Chandan Choudhury]

Hello gmx-users

I am trying to simulate an amino acid (say GLN). It can be as a zwitterionic
form or uncharged ends. Neither ffamber or ffopls force fields has a
complete parameter for them. While in ffamber, I have the parameters for
CGLU and NGLU, but not for a Glutamine. Do I need to define it there, or
there is some way out. If I need to define it, how do I retrive the partial
charges.

Any insight would be very helpful.
Thanks

Chandan

--
Chandan kumar Choudhury
NCL, Pune
INDIA
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