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Commit 12619c5f authored by carlocamilloni's avatar carlocamilloni
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Implicit -> EFFSolv

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......@@ -38,7 +38,7 @@ Changes from version 2.3 which are relevant for users:
- \ref drr_tools
- New collective variables:
- \ref DIMER (thanks to Marco Nava).
- \ref IMPLICIT : EEF1-SB implicit solvent solvation energy
- \ref EFFSolv : EEF1 implicit solvent solvation energy
- \ref ADAPTIVE_PATH : Adaptive path variables using the method from \cite BerndAdaptivePath
- New actions:
- \ref INENVELOPE
......
......@@ -2,8 +2,8 @@ MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
WHOLEMOLECULES ENTITY0=1-111
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
solva: IMPLICIT ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
solvn: IMPLICIT NUMERICAL_DERIVATIVES ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
solva: EFFSOLV ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
solvn: EFFSOLV NUMERICAL_DERIVATIVES ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
DUMPDERIVATIVES ARG=solva FILE=DERIV_A FMT=%6.1f
DUMPDERIVATIVES ARG=solvn FILE=DERIV_N FMT=%6.1f
......
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