Hi Steve,
Sorry for the late reply. You can use MCPB.py instead (
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm <
http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy.htm>), which has better support of AMBER force fields than the MCPB program.
Hope it helps,
Pengfei
> On Aug 20, 2018, at 11:47 AM, Seibold, Steve Allan <stevesei.ku.edu> wrote:
>
> Hello
>
> I am using the MCPB package to generate metal-protein parameters. I want to use the updated models in AMBER16 and so, I plan to use the learpc.protein.ff14SB ff parameters instead of the leaprc.ff94 in tutorial; but, when I looked under the directory /mtkpp/metals I found there are several xml files. Specifically, metalParm.xml and metalParm2.xml..My question is should I use metalParm2.xml even though the tutorial I worked through uses metalParm.xml..?
>
>
> I looked on line and in the AMBER16 manual (also the mtkpp.pdf file) and could not find any mention of the metalParm2.xml..
>
>
> Thanks, Steve
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Received on Sat Sep 08 2018 - 12:00:04 PDT
