Re: [AMBER] Apply Lennar-Jones potential between small molecules

From: David A Case <>
Date: Thu, 18 Mar 2021 10:51:06 -0400

On Thu, Mar 18, 2021, Carlos Simmerling wrote:

>do you have iwrap=1 in your simulation?

Following up on Carlos' question: There are *very* few places where iwrap=1
is the right thing to do.

I'm thinking that we should update the codes so that users who want this
option also have to put "yesIreallywanttouseiwrap=.true." in their input
files to get it to be turned on.

Some person wanting a "gold star" could look through the tutorials to see if
we ever recommend that option.


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Received on Thu Mar 18 2021 - 08:00:02 PDT
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