Re: Parameter Optimization Advice

From: Roshan Shrestha (roshanpra_at_gmail.com)
Date: Fri Mar 01 2019 - 23:26:16 CST

Would like to join in this conversation.This is such an excellent thread.
Thanks all.

On Sat, 2 Mar 2019, 11:08 Gumbart, JC, <gumbart_at_physics.gatech.edu> wrote:

> My apologies for not also acknowledging the great advice from others - I
> should have kept reading before replying!
>
> On Mar 2, 2019, at 12:15 AM, Gumbart, JC <gumbart_at_physics.gatech.edu>
> wrote:
>
> Adding to Brian’s very helpful advice:
>
> The logic of the CHARMM force field is that if you get interactions with
> water right, everything else follows (are force field properties really
> transitive though?), or at least is consistent. I have noticed some
> improvements when optimizing against interactions with other kinds of
> molecules, but as you noted, you will break something else in the process--000000000000441732058315c4fa--

This archive was generated by hypermail 2.1.6 : Sat Dec 14 2019 - 23:20:31 CST