On Fri, 2014-01-31 at 13:58 +0200, Thomas Evangelidis wrote:
> Dear Prof Roitberg,
>
> Will explicit solvent constant pH be applicable in protein-membrane
> simulations?
This will be a challenge. The model still uses a GB implicit solvent
potential to evaluate protonation state changes. Such a GB model would
probably need to be trained on such systems, but you could certainly
try.
> Could it be coupled with accelerated MD?
I'll make the (simple) adjustment I think is needed to enable that, but
it's untested.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Jan 31 2014 - 05:30:03 PST
