diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index 6c084f373d5b91f99cb2eb60af2e3b61304089b0..30f00326d3d9c695b396e2eac9b910a2d6f09b87 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -81,7 +81,7 @@ Changes from version 2.3 which are relevant for users:
- \ref ves_md_linearexpansion
- New collective variables:
- \ref DIMER (thanks to Marco Nava).
- - \ref EFFSOLV : EEF1 implicit solvent solvation energy
+ - \ref EEFSOLV : 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 c89dd05a730a0352d2a48a74cf2b3fe604f3bf75..8f4dc50c625ff4e76cb95f7db4be848588beece3 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: 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
+solva: EEFSOLV ATOMS=protein-h NL_STRIDE=1 NL_BUFFER=0.2
+solvn: EEFSOLV 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
diff --git a/src/colvar/EFFSolv.cpp b/src/colvar/EEFSolv.cpp
similarity index 98%
rename from src/colvar/EFFSolv.cpp
rename to src/colvar/EEFSolv.cpp
index 1e4b00c942e19fb35bbd0a68fdba5354e98f34d5..c1aaafb5a9af14557ab772b94b705c4258804634 100644
--- a/src/colvar/EFFSolv.cpp
+++ b/src/colvar/EEFSolv.cpp
@@ -40,7 +40,7 @@ using namespace std;
namespace PLMD {
namespace colvar {
-//+PLUMEDOC COLVAR EFFSOLV
+//+PLUMEDOC COLVAR EEFSOLV
/*
Calculates EEF1 solvation free energy for a group of atoms.
@@ -54,7 +54,7 @@ where \f$\Delta G^\mathrm{solv}_i\f$ is the free energy of solvation, \f$\Delta
\f]
where \f$\Delta G^\mathrm{free}_i\f$ is the solvation free energy of the isolated group, \f$\lambda_i\f$ is the correlation length equal to the width of the first solvation shell and \f$R_i\f$ is the van der Waals radius of atom \f$i\f$.
-The output from this collective variable, the free energy of solvation, can be used with the \ref BIASVALUE keyword to provide implicit solvation to a system. All parameters are designed to be used with a modified CHARMM36 force field. It takes only non-hydrogen atoms as input, these can be conveniently specified using the \ref GROUP action with the NDX_GROUP parameter. To speed up the calculation, EFFSOLV internally uses a neighbourlist with a cutoff dependent on the type of atom (maximum of 1.95 nm). This cutoff can be extended further by using the NL_BUFFER keyword.
+The output from this collective variable, the free energy of solvation, can be used with the \ref BIASVALUE keyword to provide implicit solvation to a system. All parameters are designed to be used with a modified CHARMM36 force field. It takes only non-hydrogen atoms as input, these can be conveniently specified using the \ref GROUP action with the NDX_GROUP parameter. To speed up the calculation, EEFSOLV internally uses a neighbourlist with a cutoff dependent on the type of atom (maximum of 1.95 nm). This cutoff can be extended further by using the NL_BUFFER keyword.
\par Examples
@@ -66,7 +66,7 @@ WHOLEMOLECULES ENTITY0=1-111
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
# We extend the cutoff by 0.2 nm and update the neighbourlist every 10 steps
-solv: EFFSOLV ATOMS=protein-h NL_STRIDE=10 NL_BUFFER=0.2
+solv: EEFSOLV ATOMS=protein-h NL_STRIDE=10 NL_BUFFER=0.2
# Here we actually add our calculated energy back to the potential
bias: BIASVALUE ARG=solv
@@ -77,7 +77,7 @@ PRINT ARG=solv FILE=SOLV
*/
//+ENDPLUMEDOC
-class EFFSolv : public Colvar {
+class EEFSolv : public Colvar {
private:
bool pbc;
double buffer;
@@ -94,13 +94,13 @@ private:
public:
static void registerKeywords(Keywords& keys);
- explicit EFFSolv(const ActionOptions&);
+ explicit EEFSolv(const ActionOptions&);
virtual void calculate();
};
-PLUMED_REGISTER_ACTION(EFFSolv,"EFFSOLV")
+PLUMED_REGISTER_ACTION(EEFSolv,"EEFSOLV")
-void EFFSolv::registerKeywords(Keywords& keys) {
+void EEFSolv::registerKeywords(Keywords& keys) {
Colvar::registerKeywords(keys);
componentsAreNotOptional(keys);
useCustomisableComponents(keys);
@@ -110,7 +110,7 @@ void EFFSolv::registerKeywords(Keywords& keys) {
keys.addFlag("TEMP_CORRECTION", false, "Correct free energy of solvation constants for temperatures different from 298.15 K");
}
-EFFSolv::EFFSolv(const ActionOptions&ao):
+EEFSolv::EEFSolv(const ActionOptions&ao):
PLUMED_COLVAR_INIT(ao),
pbc(true),
buffer(0.1),
@@ -145,7 +145,7 @@ EFFSolv::EFFSolv(const ActionOptions&ao):
requestAtoms(atoms);
}
-void EFFSolv::update_neighb() {
+void EEFSolv::update_neighb() {
const double lower_c2 = 0.24 * 0.24; // this is the cut-off for bonded atoms
const unsigned size = getNumberOfAtoms();
for (unsigned i=0; i<size; ++i) {
@@ -174,7 +174,7 @@ void EFFSolv::update_neighb() {
}
}
-void EFFSolv::calculate() {
+void EEFSolv::calculate() {
if(pbc) makeWhole();
if(getExchangeStep()) nl_update = 0;
if (nl_update == 0) {
@@ -277,7 +277,7 @@ void EFFSolv::calculate() {
}
}
-void EFFSolv::setupConstants(const vector<AtomNumber> &atoms, vector<vector<double> > ¶meter, bool tcorr) {
+void EEFSolv::setupConstants(const vector<AtomNumber> &atoms, vector<vector<double> > ¶meter, bool tcorr) {
vector<vector<double> > parameter_temp;
parameter_temp.resize(atoms.size());
map<string, vector<double> > valuemap;
@@ -369,7 +369,7 @@ void EFFSolv::setupConstants(const vector<AtomNumber> &atoms, vector<vector<doub
for(unsigned i=0; i<atoms.size(); ++i) delta_g_ref += parameter_temp[i][1];
}
-map<string, map<string, string> > EFFSolv::setupTypeMap() {
+map<string, map<string, string> > EEFSolv::setupTypeMap() {
map<string, map<string, string> > typemap;
typemap = {
{ "ACE", {
@@ -874,7 +874,7 @@ map<string, map<string, string> > EFFSolv::setupTypeMap() {
return typemap;
}
-map<string, vector<double> > EFFSolv::setupValueMap() {
+map<string, vector<double> > EEFSolv::setupValueMap() {
// Volume â†Gref â†Gfree â†H â†Cp λ vdw_radius
map<string, vector<double> > valuemap;
valuemap = {
diff --git a/user-doc/tutorials/others/isdb-1.txt b/user-doc/tutorials/others/isdb-1.txt
index bc8080852406f597fa325e86fa168ef360ab2151..7ffe98eba121087adf25f40ee6157e89f1052be9 100644
--- a/user-doc/tutorials/others/isdb-1.txt
+++ b/user-doc/tutorials/others/isdb-1.txt
@@ -36,7 +36,7 @@ account the agreement with the experimental data considering the multiple source
\section isdb-1-reference Run a reference simulation
The system we use is the EGAAWAASS peptide used in ref. \cite Lohr:2017gc .
-First of all we will run a simulation in implicit solvent using the EEF1-SB CHARMM36 force field. EEF1-SB includes a correction to the standard backbone torsion potentianl of CHARMM36, an electrostatic interaction with a distance dependent dielectric constant and a simple gaussian form for the solvation energy. The first two terms are implemented in the force field and using table potentials while the latter is implemented as a collective variable in PLUMED, \ref EFFSOLV .
+First of all we will run a simulation in implicit solvent using the EEF1-SB CHARMM36 force field. EEF1-SB includes a correction to the standard backbone torsion potentianl of CHARMM36, an electrostatic interaction with a distance dependent dielectric constant and a simple gaussian form for the solvation energy. The first two terms are implemented in the force field and using table potentials while the latter is implemented as a collective variable in PLUMED, \ref EEFSOLV .
\plumedfile
# this is optional and tell to VIM that this is a PLUMED file
@@ -47,7 +47,7 @@ WHOLEMOLECULES ENTITY0=1-111
# EEF1SB Implicit solvation
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
-solv: EFFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
+solv: EEFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
bias: BIASVALUE ARG=solv
\endplumedfile
diff --git a/user-doc/tutorials/others/isdb-1/m_and_m/plumed-eef1-pbmetad-m_m.dat b/user-doc/tutorials/others/isdb-1/m_and_m/plumed-eef1-pbmetad-m_m.dat
index 1983e12817509836024cb66d7dde57de8566c33a..8a31f5094bd6a03dd455aec09e4d3ed67c0a437b 100644
--- a/user-doc/tutorials/others/isdb-1/m_and_m/plumed-eef1-pbmetad-m_m.dat
+++ b/user-doc/tutorials/others/isdb-1/m_and_m/plumed-eef1-pbmetad-m_m.dat
@@ -6,7 +6,7 @@ WHOLEMOLECULES ENTITY0=1-111
# EEF1SB Implicit solvation
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
-solv: EFFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
+solv: EEFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
bias: BIASVALUE ARG=solv
# CVs, Psi9, Phi1 are not defined
diff --git a/user-doc/tutorials/others/isdb-1/reference-impl-pbmetad/plumed-eef1-pbmetad.dat b/user-doc/tutorials/others/isdb-1/reference-impl-pbmetad/plumed-eef1-pbmetad.dat
index a388be1d705eec550c623703b3e9801f9225077d..09f0a3ea35ec2f1d69ff3989b6f872a446541caa 100644
--- a/user-doc/tutorials/others/isdb-1/reference-impl-pbmetad/plumed-eef1-pbmetad.dat
+++ b/user-doc/tutorials/others/isdb-1/reference-impl-pbmetad/plumed-eef1-pbmetad.dat
@@ -6,7 +6,7 @@ WHOLEMOLECULES ENTITY0=1-111
# EEF1SB Implicit solvation
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
-solv: EFFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
+solv: EEFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
bias: BIASVALUE ARG=solv
# CVs, Psi9, Phi1 are not defined
diff --git a/user-doc/tutorials/others/isdb-1/reference-impl/plumed-eef1.dat b/user-doc/tutorials/others/isdb-1/reference-impl/plumed-eef1.dat
index 4a6760c48f7fb48e581a41f0d7dbda0677f385c8..63039484b9315ba359aea9ae3ad6e9dd7a29e3cd 100644
--- a/user-doc/tutorials/others/isdb-1/reference-impl/plumed-eef1.dat
+++ b/user-doc/tutorials/others/isdb-1/reference-impl/plumed-eef1.dat
@@ -6,7 +6,7 @@ WHOLEMOLECULES ENTITY0=1-111
# EEF1SB Implicit solvation
protein-h: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein-H
-solv: EFFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
+solv: EEFSOLV ATOMS=protein-h NOPBC NL_STRIDE=10 NL_BUFFER=0.1
bias: BIASVALUE ARG=solv
PRINT FILE=ENERGY ARG=bias.bias STRIDE=200