[gmx-users] Adding residue to .rtp file

Justin Lemkul 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
> charges?

It's all published.



Justin A. Lemkul, Ph.D.
Assistant Professor
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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