Hi,
To the best of my knowledge, pmemd does not support QM/MM calculations and hence pmemd.cuda will also not support.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: MinYuan <minyuan.mail.ustc.edu.cn>
Sent: 08 December 2017 13:33
To: amber.ambermd.org
Subject: [AMBER] Does pmemd.cuda support QM/MM
Hi,
In Amber16 manual, it says that sander supports QM/MM calculations.
Does pmemd.cuda support QM/MM?
Looking forward to hear your reply.
Best wishes
Yuan Min
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Received on Fri Dec 08 2017 - 02:30:03 PST
