[AMBER] Effects of scalpha in softcore runs

From: Sharif Nada <s.nada.uq.edu.au>
Date: Mon, 7 Dec 2020 01:03:43 +0000

Hello all,

I have been trying to adjust the "softness" of the softcore vdw
potentials in both Amber 18 and 20 by varying the value of scalpha, but
I do not seem to be seeing any changes in the calculated energies in
the log file as I change the values of the parameter. I also checked
the outputted forces and saw they were indeed exactly the same with two
different values of scalpha. I was wondering if any developers or
experienced users of the softcore code would know what could be causing
this. I am happy to provide the files I used in my tests if they would
be of any help.

Best regards,
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Received on Sun Dec 06 2020 - 17:30:02 PST
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