[gmx-users] Adding residue to .rtp file
jalemkul at vt.edu
Wed Oct 31 16:00:46 CET 2018
On 10/31/18 10:56 AM, Raji wrote:
> Thank you for your valuable inputs. Yes i did checked ether
> parameters, diethylether have O-C (alkyl) bonding parameter as CC32A
> OC30A CC32A. but i dont find a parameter related to C(aromatic)-O
> bonding. similar one is tyrosine CA-OH1, but it may need validation on
> torsion terms?? can you please provide me information on how to do
> validation calculation systematically for bonding parameter as well on
It's all published.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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