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Updated QMMM_CBD_PHY benchmark

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Arno Proeme 2020-06-18 16:14:17 +01:00 • committed by Ole Schütt
parent 2b3cdbedaa
commit 715774f7a2
1 changed files with 3 additions and 3 deletions
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6
benchmarks/QMMM_CBD_PHY/CBD_PHY.inp
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@ -88,7 +88,7 @@
&FORCEFIELD
PARMTYPE AMBER
DO_NONBONDED .TRUE.
PARM_FILE_NAME cbd_phy.prmtop
PARM_FILE_NAME CBD_PHY.prmtop
EI_SCALE14 1.0
VDW_SCALE14 1.0
&SPLINE
@ -118,9 +118,9 @@
&END CELL
&TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules
CONN_FILE_FORMAT AMBER
CONN_FILE_NAME cbd_phy.prmtop
CONN_FILE_NAME CBD_PHY.prmtop
COORD_FILE_FORMAT PDB
COORD_FILE_NAME cbd_phy.pdb
COORD_FILE_NAME CBD_PHY.pdb
&CENTER_COORDINATES
CENTER_POINT 9.5 11.7 15.3
&END CENTER_COORDINATES