From 12619c5f73d099012140ed6d6ac39c6fe383768a Mon Sep 17 00:00:00 2001 From: carlocamilloni <carlo.camilloni@gmail.com> Date: Fri, 8 Sep 2017 09:14:59 +0200 Subject: [PATCH] Implicit -> EFFSolv [makedoc] --- CHANGES/v2.4.md | 2 +- regtest/basic/rt77/plumed.dat | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md index a2024f11f..610bdda4f 100644 --- a/CHANGES/v2.4.md +++ b/CHANGES/v2.4.md @@ -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 diff --git a/regtest/basic/rt77/plumed.dat b/regtest/basic/rt77/plumed.dat index 15a0c8a0b..c89dd05a7 100644 --- a/regtest/basic/rt77/plumed.dat +++ b/regtest/basic/rt77/plumed.dat @@ -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 -- GitLab