do I need to mutate H1 atoms to HC in a "not really" perturbed part of a molecule ?

From: hagop demirdjian <hagop.demirdjian_at_ens.fr>
Date: Tue 08 Oct 2002 16:51:50 +0200

Hi AMBER list,


a quick question about atom types and mutation,

I am mutating ethane to methanol.
In ethane, all H are HC type : 3(HC)CT-CT(HC)3
In methanol, the methyl hydrogens are H1 type : 3(H1)CT-OH-HO
Do I need to consider these hydrogen atoms perturbed too ? going from HC
to H1 type.
I am asking this question because angle value for HC-CT-OH is not
defined in parm99 (which is logical since that sequence does not exist !)

sorry if this is an obvious one,
Thank you,
Hagop.
Received on Tue Oct 08 2002 - 07:51:50 PDT