[AMBER] Question about the 'softcore part' of outputfile in pmemd

From: wangjianing_mail <wangjianing_mail.163.com>
Date: Wed, 4 Nov 2020 19:09:37 +0800 (GMT+08:00)

  Here is a question that can be answered in one sentence.

  When I use ‘ifsc=1’, ‘softcore part of system’ information will be output in ‘| TI region 1’ of the output file, such as SC_Etot, SC_14NB, etc.

  Is this information completely equal to, under the same conditions, the independent single point calculation of the softcore part?

  Thanks in advance!


Jia-Ning Wang
AMBER mailing list
Received on Wed Nov 04 2020 - 03:30:02 PST
Custom Search