[AMBER] MCPB with OPC water?

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Thu, 3 Sep 2020 10:24:43 -0400


Is there a specific reason why OPC water is *not* supported by MCPB? Would
it be OK to change the tleap file to use OPC?


I'm preparing a system with MCPB.py and noticed that the default force
field now is ff19SB, which is the recommended force field for AMBER now.
(Amber20 Manual, page 319), while the water models available seem to be
only TIP3P, SPCE and TIP4PEW, with the default being TIP3P (Amber20 manual,
page 320).

However, the combination of ff19SB and TIP3P is *not* recommended, and the
recommendation now is to use the OPC model with ff19SB:

*"Our results [19]showed that ff19SB pairs best with the more accurate
water model OPC [20] , and that the older TIP3P model has serious
limitations when used with the QM-based ff19SB. As a result, we strongly
recommend using ff19SB with OPC, and we recommend against use with TIP3P."*
(Amber20 Manual, page 36)

So, I would like to know if there is any reason *not* to use OPC with MCPB.

Thanks lot!
Gustavo Seabra.
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Received on Thu Sep 03 2020 - 07:30:02 PDT
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