[AMBER] Is it necessary to set "baroscalingdir" in the membrane system?

From: <xmgign.126.com>
Date: Fri, 11 Oct 2019 16:29:06 +0800

Dear all,

I built a phospholipid membrane system. The phospholipid layer is parallel to the xy plane. I used ntp=2 to control the pressure. Do I need to set baroscalingdir=3? Does the setting of baroscalingdir affect the result?

In addition, when adding a periodic box to the system in tleap, what is the difference between "set xxx box {100 100 100}" and "setBox xxx vdw"?


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Received on Fri Oct 11 2019 - 01:30:01 PDT
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