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
--
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
http://www.mpi-muenster.mpg.de/43241/cojocaru
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Received on Sun Mar 29 2020 - 06:00:05 PDT
