Mercurial > repos > marpiech > norwich_tools_dock

view tools/rdock/data/sf/calcgrid_vdw1.prm @ 5:a2f9c8a46a4b draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload commit b9501ecca66b6a66c8cb87b945ad5f95181d7790-dirty
author marpiech
date Thu, 06 Oct 2016 07:09:26 -0400
parents 75f2b4087722
children
line wrap: on
line source

RBT_PARAMETER_FILE_V1.00
TITLE vdw potential (4-8 functional form, ECUT=1.0)
VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $

SECTION VDW_1
	SCORING_FUNCTION	RbtVdwIdxSF
	WEIGHT			1.0	# Free-energy weighting
	USE_4_8			TRUE	# TRUE = Use 4-8 potential (Ref (16))
	USE_TRIPOS		FALSE	# FALSE = IP/POL method for kij
	RMAX			1.5	# Truncate at RMAX*rmin
	ECUT			1.0	# Switch to quadratic at E=ECUT*kij
	E0			1.5	# At r=0, E=E0*ECUT*kij
	TRACE			0
END_SECTION