[AMBER] Disappearing common atoms in Amber 10 with TI

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From: Khavrutskii, Ilja <ikhavrutskii.ucsd.edu>
Date: Thu, 16 Jul 2009 14:38:43 +0100

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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Received on Thu Jul 16 2009 - 10:08:58 PDT