Re: [AMBER] ff14SBonlysc + OPC3

From: David A Case <>
Date: Mon, 29 Jun 2020 13:54:28 -0400

On Mon, Jun 29, 2020, Carlos Simmerling wrote:
>source leaprc.protein.ff14SBonlysc
>source leaprc.water.opc
>loadamberparams frcmod.opc3
>x=loadpdb system.gas.pdb
>solvateoct x OPC3BOX 10

Problem that I see is that this gets you ions built for tip4pew, which
we have argued are appropriate for OPC, but not for OPC3.

I think (untested!) that if you replace "leaprc.water.opc" with
"leaprc.water.tip3p" you'll get ions that are better optimized for opc3,
(and still get the same results for a protein + water that has no ions.)

I think we have to follow Dan's advice, and construct a
leaprc.water.opc3 file that does the right thing. But we might want to
wait to look at the newly optimized ion parameters that Matias Machado
has developed.


AMBER mailing list
Received on Mon Jun 29 2020 - 11:00:04 PDT
Custom Search