Mercurial > repos > marpiech > norwich_tools_docking2

annotate tools/rdock/data/sf/calcgrid_vdw1.prm @ 3:279ba0732f87 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload
author marpiech
date Mon, 29 Aug 2016 09:07:58 -0400
parents
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
3
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
1 RBT_PARAMETER_FILE_V1.00
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
2 TITLE vdw potential (4-8 functional form, ECUT=1.0)
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
4
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
5 SECTION VDW_1
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
6 SCORING_FUNCTION RbtVdwIdxSF
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
7 WEIGHT 1.0 # Free-energy weighting
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
8 USE_4_8 TRUE # TRUE = Use 4-8 potential (Ref (16))
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
9 USE_TRIPOS FALSE # FALSE = IP/POL method for kij
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
10 RMAX 1.5 # Truncate at RMAX*rmin
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
11 ECUT 1.0 # Switch to quadratic at E=ECUT*kij
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
12 E0 1.5 # At r=0, E=E0*ECUT*kij
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
13 TRACE 0
279ba0732f87 planemo upload
marpiech
parents:
diff changeset
14 END_SECTION