AMBER Archive (2009)

Subject: [AMBER] Disappearing common atoms in Amber 10 with TI

From: Khavrutskii, Ilja (ikhavrutskii_at_ucsd.edu)
Date: Thu Jul 16 2009 - 08:38:43 CDT

Hi,

I was trying to disappear/decouple a common atom using icfe=1, ifsc=0, and scmask, but that does not seem to work as I get zero in the vdW field of DV/DL averages. Does the scmask only work with soft core? If so, is there a way to set vdW parameters to zero in the input file or if not using xleap/tleap? Thanks,

-Ilja

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