[AMBER] ff19SB + BSC1 + OPC + which ions ?

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Sun, 29 Mar 2020 14:36:41 +0200

Dear all,

I am setting some simulations using ff19SB + BSC1 + OPC water model ....

First question would be: can any potential incompatibilities between
ff19SB and the BSC1 force fields occur ? I'd say no but I may miss
something, so a discussion here may help.

Second question comes from the fact that while loading the OPC water
model, I noticed that  leaprc.water.opc file does not load the Li&Merz
ions for the OPC model (frcmod.ions1lm_126_hfe_opc). Instead, it is
loading the Joung-Chetham monovalent ions for TIP4PEW

Could someone explain whether there is a specific reason for not using
by default the Li&Merz ions for the OPC water model ?

Thanks for any insights

Best wishes

Vlad Cojocaru, PD (Habil.), Ph.D.
Project Group Leader
Department of Cell and Developmental Biology
Max Planck Institute for Molecular Biomedicine
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
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Received on Sun Mar 29 2020 - 06:00:05 PDT
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