[AMBER] Simulating Water-Metal Interface with NPT Ensemble

From: Lucas Bandeira <bandeiralucas97.gmail.com>
Date: Tue, 30 Jul 2019 16:31:32 -0300

Dear AMBER Community,

I'm simulating electric double layer in gold and palladium interfaces. I
have to run a simulation using a NPT ensemble with anisotropic PBC. I've
being searching in Amber manual and I found some flags that I must use, but
for some of them I'm not sure what value to set.

I know that I have to use ntp=2 and csurften=3 - since I'm willing to
constrain XY plane -, but I don't know what value should I use for
gamma_ten, or even if I have to use it. Could you help me with this

Sincerely yours,

Lucas Bandeira
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Received on Tue Jul 30 2019 - 13:00:02 PDT
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