From: John Green (john.green.jr1982_at_gmail.com)
Date: Wed Aug 02 2017 - 16:18:32 CDT
Hi,
I am trying to set up soft-core parameters for an FEP simulation. This is
how this part of input file looks like:
alchVdwLambdaEnd 1.0
alchElecLambdaStart 0.5
alchVdWShiftCoeff 5.0
alchDecouple no
Based on tutorial, my understanding is that coupling and decoupling of
electrostatic interaction for disappearing and appearing particles *always*
occur in two separate periods.
[ 0 (1-alchElecLambdaStart) ] & [ (1-alchElecLambdaStart) 1 ]
While for VDW you can have coupling and decoupling at the same time.
[ (1-alchVdwLambdaEnd) 1 ] & [0 (1-alchVdwLambdaEnd) ]
Is there any option to do that for electrostatic interactions as well? The
manual says the default for alchElecLambdaStart is 0.5, so even if I don't
use it in my script it wouldn't be helpful.
Best,
John
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