[AMBER] OPC3 water and ff19SB forcefield for constant pH simulations

From: Nikolay Kuzmich via AMBER <amber.ambermd.org>
Date: Thu, 5 Sep 2024 09:35:54 +0000

Dear Amber users and developers,

when preparing system for constant pH MD in explicit solvent,

in the manual and in the tutorials it is specified to execute in leap

source leaprc.constph

which calls ff10 forcefield, obviously with ff99SB parameters,

so here TIP3P model presumably should be used.

Is it possible to employ ff19SB for constant pH MD somehow?..

In this case with OPC3 water as well.

Kind regards

Nick

Computational chemistry and
molecular modeling

The Nancy and Stephen Grand Israel National Center for Personalized Medicine
Weizmann Institute of Science

M +972 52 7439671
234 Herzl Street, P.o. Box 26,
Rehovot, 7610001 Israel


[1694421514730]


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Received on Thu Sep 05 2024 - 03:00:02 PDT