From 954d820fc5b00b4b3f78f13548503d33e64a1451 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 5 Nov 2018 18:53:32 +0100
Subject: [PATCH] removed old namd patches
---
patches/namd-2.8.config | 29 -----
patches/namd-2.8.diff | 266 ----------------------------------------
patches/namd-2.9.config | 30 -----
patches/namd-2.9.diff | 264 ---------------------------------------
4 files changed, 589 deletions(-)
delete mode 100644 patches/namd-2.8.config
delete mode 100644 patches/namd-2.8.diff
delete mode 100644 patches/namd-2.9.config
delete mode 100644 patches/namd-2.9.diff
diff --git a/patches/namd-2.8.config b/patches/namd-2.8.config
deleted file mode 100644
index 12035dda6..000000000
--- a/patches/namd-2.8.config
+++ /dev/null
@@ -1,29 +0,0 @@
-
-
-function plumed_preliminary_test(){
-# check if the README.txt contains the word NAMD
- grep -q NAMD README.txt 1>/dev/null 2>/dev/null && test -f */Make.config
-}
-
-function plumed_patch_info(){
-cat << EOF
-
-To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file
-(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it:
-
-\verbatim
-plumed on
-plumedfile plumed.dat
-\endverbatim
-
-The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file.
-
-\bug NAMD does not currently take into account virial contributions
-from PLUMED. Please use constant volume simulations only.
-
-For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/
-
-EOF
-}
-
-plumed_ignore_mpi=yes
diff --git a/patches/namd-2.8.diff b/patches/namd-2.8.diff
deleted file mode 100644
index d1c4f0df2..000000000
--- a/patches/namd-2.8.diff
+++ /dev/null
@@ -1,266 +0,0 @@
-patch -u -l -b -F 5 -N --suffix=.preplumed "./Makefile" << \EOF_EOF
---- ./Makefile.preplumed
-+++ ./Makefile
-@@ -358,10 +358,12 @@
- cat $(BUILDINFO).C; \
- $(CXX) $(CXXFLAGS) $(COPTO)$(BUILDINFO).o $(COPTC) $(BUILDINFO).C
-
- all: $(BINARIES) $(LIBCUDARTSO)
-
-+include .rootdir/Plumed.inc
-+
- namd2: $(INCDIR) $(DSTDIR) $(OBJS) $(LIBS)
- $(MAKEBUILDINFO)
- $(CHARMC) -verbose -ld++-option \
- "$(COPTI)$(CHARMINC) $(COPTI)$(INCDIR) $(COPTI)$(SRCDIR) $(CXXOPTS)" \
- -module NeighborLB -module HybridLB -module RefineLB -module GreedyLB -language charm++ \
-@@ -371,10 +373,11 @@
- $(CUDALIB) \
- $(DPMTALIB) \
- $(DPMELIB) \
- $(TCLLIB) \
- $(FFTLIB) \
-+ $(PLUMED_LOAD) \
- $(PLUGINLIB) \
- $(CHARMOPTS) \
- $(EXTRALINKLIBS) \
- -lm -o namd2
-
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF
---- ./src/ComputeMgr.C.preplumed
-+++ ./src/ComputeMgr.C
-@@ -77,13 +77,137 @@
- #include "GlobalMasterSMD.h"
- #include "GlobalMasterTMD.h"
- #include "GlobalMasterSymmetry.h"
- #include "GlobalMasterEasy.h"
- #include "GlobalMasterMisc.h"
-+// PLUMED
-+#include "../Plumed.h"
-+// END PLUMED
- #include "GlobalMasterFreeEnergy.h"
- #include "GlobalMasterColvars.h"
-
-+class GlobalMasterPlumed:
-+ public GlobalMasterEasy,
-+ private PLMD::Plumed
-+{
-+ std::vector<int> index;
-+ std::vector<double> positions;
-+ std::vector<double> forces;
-+ std::vector<double> masses;
-+ std::vector<double> charges;
-+ double box[3][3];
-+ SimParameters *spar;
-+public:
-+ GlobalMasterPlumed():
-+ GlobalMasterEasy("plumedScript")
-+ {
-+ easy_init(config);
-+ }
-+ void easy_init(const char* config)
-+ {
-+ int realPrecision=sizeof(double);
-+ cmd("setRealPrecision",&realPrecision);
-+ spar=Node::Object()->simParameters;
-+
-+ double energyUnits=4.184;
-+ double lengthUnits=0.1;
-+ double timeUnits=0.001;
-+ cmd("setMDEnergyUnits",&energyUnits);
-+ cmd("setMDLengthUnits",&lengthUnits);
-+ cmd("setMDTimeUnits",&timeUnits);
-+
-+ cmd("setPlumedDat",spar->plumedFilename);
-+
-+ int natoms=Node::Object()->molecule->numAtoms;
-+ cmd("setNatoms",&natoms);
-+
-+ cmd("setMDEngine","namd");
-+
-+ cmd("setLog",stdout);
-+
-+ double dt=spar->dt;
-+ cmd("setTimestep",&dt);
-+ cmd("setNoVirial");
-+ cmd("init");
-+
-+ int s=step+1;
-+ cmd("setStep",&s);
-+ share();
-+
-+ }
-+
-+ void share(){
-+ int* p;
-+ int n;
-+ bool redo=false;
-+ cmd("prepareDependencies");
-+ cmd("createFullList",&n);
-+ cmd("getFullList",&p);
-+ if(index.size()!=n)redo=true;
-+ if(!redo) for(int i=0;i<n;i++) if(index[i]!=p[i]) { redo=true; break;};
-+ if(redo){
-+ index.resize(n);
-+ masses.resize(n);
-+ modifyRequestedAtoms().resize(0);
-+ for(int i=0;i<n;i++){
-+ requestAtom(p[i]);
-+ masses[i]=getMass(p[i]);
-+ index[i]=p[i];
-+ };
-+ positions.resize(3*n);
-+ forces.resize(3*n);
-+ charges.resize(n);
-+
-+ cmd("setAtomsNlocal",&n);
-+ cmd("setAtomsGatindex",&index[0]);
-+ }
-+ cmd("clearFullList");
-+ }
-+
-+ void easy_calc(){
-+
-+ for(int i=0;i<index.size();i++){
-+ Vector coord;
-+ getPosition(index[i],coord);
-+ positions[3*i+0]=coord.x;
-+ positions[3*i+1]=coord.y;
-+ positions[3*i+2]=coord.z;
-+ masses[i]=Node::Object()->molecule->atommass(index[i]);
-+ charges[i]=Node::Object()->molecule->atomcharge(index[i]);
-+ };
-+
-+ if(spar->lattice.volume()>0.0){
-+ for(int i=0;i<3;i++) box[0][i]=spar->lattice.a()[i];
-+ for(int i=0;i<3;i++) box[1][i]=spar->lattice.b()[i];
-+ for(int i=0;i<3;i++) box[2][i]=spar->lattice.c()[i];
-+ cmd("setBox",&box[0][0]);
-+ }
-+
-+ for(int i=0;i<forces.size();i++) forces[i]=0.0;
-+
-+ cmd("setMasses",&masses[0]); cmd("setCharges",&charges[0]);
-+ cmd("setPositions",&positions[0]);
-+ cmd("setForces",&forces[0]);
-+
-+ cmd("shareData");
-+ cmd("performCalc");
-+
-+ for(int i=0;i<index.size();i++){
-+ Vector f;
-+ f.x=forces[3*i+0];
-+ f.y=forces[3*i+1];
-+ f.z=forces[3*i+2];
-+ int j=addForce(index[i],f);
-+ };
-+
-+ int s=step+1;
-+ cmd("setStep",&s);
-+ share();
-+
-+ }
-+};
-+
- ComputeMgr::ComputeMgr()
- {
- CkpvAccess(BOCclass_group).computeMgr = thisgroup;
- computeGlobalObject = 0;
- computeDPMEObject = 0;
-@@ -743,10 +867,15 @@
- masterServerObject->addClient(new GlobalMasterSymmetry());
- if (simParams->TMDOn)
- masterServerObject->addClient(new GlobalMasterTMD());
- if (simParams->miscForcesOn)
- masterServerObject->addClient(new GlobalMasterMisc());
-+ // PLUMED
-+ if (simParams->plumedOn){
-+ masterServerObject->addClient(new GlobalMasterPlumed());
-+ }
-+ // END PLUMED
- if ( simParams->freeEnergyOn )
- masterServerObject->addClient(new GlobalMasterFreeEnergy());
- if ( simParams->colvarsOn )
- masterServerObject->addClient(new GlobalMasterColvars());
-
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/SimParameters.C" << \EOF_EOF
---- ./src/SimParameters.C.preplumed
-+++ ./src/SimParameters.C
-@@ -1231,10 +1231,17 @@
- opts.optionalB("main", "GBIS", "Use GB implicit solvent?",
- &GBISOn, FALSE);
- opts.optionalB("main", "GBISSer", "Use GB implicit solvent?",
- &GBISserOn, FALSE);
-
-+
-+ // PLUMED
-+ //// plumed
-+ opts.optionalB("main", "plumed", "Is PLUMED active?",&plumedOn,FALSE);
-+ opts.require("plumed", "plumedfile","PLUMED script",PARSE_STRING);
-+ // END PLUMED
-+
- opts.optional("GBIS", "solventDielectric",
- "Solvent Dielectric", &solvent_dielectric, 78.5);
- opts.optional("GBIS", "intrinsicRadiusOffset",
- "Coulomb Radius Offset", &coulomb_radius_offset, 0.09);
- opts.optional("GBIS", "ionConcentration",
-@@ -4103,11 +4110,11 @@
- }
-
- // Global forces configuration
-
- globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn ||
-- (IMDon) || SMDOn || TMDOn || colvarsOn || symmetryOn );
-+ (IMDon) || SMDOn || TMDOn || colvarsOn || symmetryOn || plumedOn );
-
-
- if (tclForcesOn)
- {
- iout << iINFO << "TCL GLOBAL FORCES ACTIVE\n";
-@@ -4188,10 +4195,25 @@
- }
-
- iout << endi;
- }
-
-+ // PLUMED
-+ if (plumedOn)
-+ {
-+ iout << iINFO << "PLUMED ACTIVE\n";
-+
-+ current = config->find("plumedfile");
-+ iout << iINFO << "PLUMED CONFIG FILE "<< current->data << "\n" << endi;
-+ strcpy(plumedFilename,current->data);
-+
-+ ifstream plumedFile(current->data);
-+ if ( ! plumedFile ) NAMD_die("Error reading PLUMED config file.\n");
-+
-+ }
-+ // END PLUMED
-+
- if (IMDon)
- {
- iout << iINFO << "INTERACTIVE MD ACTIVE\n";
- iout << iINFO << "INTERACTIVE MD PORT " << IMDport << "\n";
- iout << iINFO << "INTERACTIVE MD FREQ " << IMDfreq << "\n";
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/SimParameters.h" << \EOF_EOF
---- ./src/SimParameters.h.preplumed
-+++ ./src/SimParameters.h
-@@ -401,10 +401,13 @@
- char tclBCArgs[128]; // Extra args for calcforces command
- Bool freeEnergyOn; // Doing free energy perturbation?
- Bool miscForcesOn; // Using misc forces?
- Bool colvarsOn; // Using the colvars module?
-
-+ Bool plumedOn; // Using Plumed?
-+ char plumedFilename[1024]; // Plumed filename
-+
- Bool fixedAtomsOn; // Are there fixed atoms?
- Bool fixedAtomsForces; // Calculate forces anyway?
-
- Bool langevinOn; // Flag TRUE-> langevin dynamics active
- BigReal langevinTemp; // Temperature for Langevin dynamics
-EOF_EOF
diff --git a/patches/namd-2.9.config b/patches/namd-2.9.config
deleted file mode 100644
index 352a7ba8b..000000000
--- a/patches/namd-2.9.config
+++ /dev/null
@@ -1,30 +0,0 @@
-
-
-function plumed_preliminary_test(){
-# check if the README.txt contains the word NAMD
- grep -q NAMD README.txt 1>/dev/null 2>/dev/null && test -f */Make.config
-}
-
-function plumed_patch_info(){
-cat << EOF
-
-To enable PLUMED in a NAMD simulation one should add the following lines in the NAMD configuration file
-(often named as xxx.namd or xxx.conf) and run the plumed-patched version of NAMD with it:
-
-\verbatim
-plumed on
-plumedfile plumed.dat
-\endverbatim
-
-The first line tells NAMD to run with PLUMED and the second line specifies the PLUMED input file.
-
-\bug NAMD does not currently take into account virial contributions
-from PLUMED. Please use constant volume simulations only.
-
-For more information on NAMD you should visit http://www.ks.uiuc.edu/Research/namd/
-
-EOF
-}
-
-plumed_ignore_mpi=yes
-
diff --git a/patches/namd-2.9.diff b/patches/namd-2.9.diff
deleted file mode 100644
index 8b41a153d..000000000
--- a/patches/namd-2.9.diff
+++ /dev/null
@@ -1,264 +0,0 @@
-patch -u -l -b -F 5 -N --suffix=.preplumed "./Makefile" << \EOF_EOF
---- ./Makefile.preplumed
-+++ ./Makefile
-@@ -359,10 +359,12 @@
- CXXBASEFLAGS = $(COPTI)$(CHARMINC) $(COPTI)$(SRCDIR) $(COPTI)$(INCDIR) $(DPMTA) $(DPME) $(COPTI)$(PLUGININCDIR) $(COPTD)STATIC_PLUGIN $(TCL) $(FFT) $(CUDA) $(MEMOPT) $(CCS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF) $(EXTRAINCS) $(MSA)
- CXXFLAGS = $(CXXBASEFLAGS) $(CXXOPTS)
- CXXTHREADFLAGS = $(CXXBASEFLAGS) $(CXXTHREADOPTS)
- CXXSIMPARAMFLAGS = $(CXXBASEFLAGS) $(CXXSIMPARAMOPTS)
- CXXNOALIASFLAGS = $(CXXBASEFLAGS) $(CXXNOALIASOPTS)
-+include .rootdir/Plumed.inc
-+
- GXXFLAGS = $(CXXBASEFLAGS) -DNO_STRSTREAM_H
- CFLAGS = $(COPTI)$(SRCDIR) $(TCL) $(COPTS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF)
- PLUGINGCCFLAGS = $(COPTI)$(PLUGINSRCDIR) $(COPTI)$(PLUGININCDIR) $(COPTD)STATIC_PLUGIN
- PLUGINCFLAGS = $(PLUGINGCCFLAGS) $(COPTS)
- SBCFLAGS = $(COPTI)$(SBSRCDIR) $(COPTI)$(PLUGININCDIR) $(COPTD)STATIC_PLUGIN -DPSFGEN_USEPLUGINS $(TCL) $(COPTS) $(RELEASE) $(EXTRADEFINES) $(TRACEOBJDEF)
-@@ -394,10 +396,11 @@
- $(CUDAOBJS) \
- $(CUDALIB) \
- $(DPMTALIB) \
- $(DPMELIB) \
- $(TCLLIB) \
-+ $(PLUMED_LOAD) \
- $(FFTLIB) \
- $(PLUGINLIB) \
- $(CHARMOPTS) \
- $(EXTRALINKLIBS) \
- -lm -o namd2
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/ComputeMgr.C" << \EOF_EOF
---- ./src/ComputeMgr.C.preplumed
-+++ ./src/ComputeMgr.C
-@@ -80,12 +80,135 @@
- #include "GlobalMasterSMD.h"
- #include "GlobalMasterTMD.h"
- #include "GlobalMasterSymmetry.h"
- #include "GlobalMasterEasy.h"
- #include "GlobalMasterMisc.h"
-+// PLUMED
-+#include "../Plumed.h"
-+// END PLUMED
- #include "GlobalMasterFreeEnergy.h"
- #include "GlobalMasterColvars.h"
-+class GlobalMasterPlumed:
-+ public GlobalMasterEasy,
-+ private PLMD::Plumed
-+{
-+ std::vector<int> index;
-+ std::vector<double> positions;
-+ std::vector<double> forces;
-+ std::vector<double> masses;
-+ std::vector<double> charges;
-+ double box[3][3];
-+ SimParameters *spar;
-+public:
-+ GlobalMasterPlumed():
-+ GlobalMasterEasy("plumedScript")
-+ {
-+ easy_init(config);
-+ }
-+ void easy_init(const char* config)
-+ {
-+ int realPrecision=sizeof(double);
-+ cmd("setRealPrecision",&realPrecision);
-+ spar=Node::Object()->simParameters;
-+
-+ double energyUnits=4.184;
-+ double lengthUnits=0.1;
-+ double timeUnits=0.001;
-+ cmd("setMDEnergyUnits",&energyUnits);
-+ cmd("setMDLengthUnits",&lengthUnits);
-+ cmd("setMDTimeUnits",&timeUnits);
-+
-+ cmd("setPlumedDat",spar->plumedFilename);
-+
-+ int natoms=Node::Object()->molecule->numAtoms;
-+ cmd("setNatoms",&natoms);
-+
-+ cmd("setMDEngine","namd");
-+
-+ cmd("setLog",stdout);
-+
-+ double dt=spar->dt;
-+ cmd("setTimestep",&dt);
-+ cmd("setNoVirial");
-+ cmd("init");
-+
-+ int s=step+1;
-+ cmd("setStep",&s);
-+ share();
-+
-+ }
-+
-+ void share(){
-+ int* p;
-+ int n;
-+ bool redo=false;
-+ cmd("prepareDependencies");
-+ cmd("createFullList",&n);
-+ cmd("getFullList",&p);
-+ if(index.size()!=n)redo=true;
-+ if(!redo) for(int i=0;i<n;i++) if(index[i]!=p[i]) { redo=true; break;};
-+ if(redo){
-+ index.resize(n);
-+ masses.resize(n);
-+ modifyRequestedAtoms().resize(0);
-+ for(int i=0;i<n;i++){
-+ requestAtom(p[i]);
-+ masses[i]=getMass(p[i]);
-+ index[i]=p[i];
-+ };
-+ positions.resize(3*n);
-+ forces.resize(3*n);
-+ charges.resize(n);
-+
-+ cmd("setAtomsNlocal",&n);
-+ cmd("setAtomsGatindex",&index[0]);
-+ }
-+ cmd("clearFullList");
-+ }
-+
-+ void easy_calc(){
-+
-+ for(int i=0;i<index.size();i++){
-+ Vector coord;
-+ getPosition(index[i],coord);
-+ positions[3*i+0]=coord.x;
-+ positions[3*i+1]=coord.y;
-+ positions[3*i+2]=coord.z;
-+ masses[i]=Node::Object()->molecule->atommass(index[i]);
-+ charges[i]=Node::Object()->molecule->atomcharge(index[i]);
-+ };
-+
-+ if(spar->lattice.volume()>0.0){
-+ for(int i=0;i<3;i++) box[0][i]=spar->lattice.a()[i];
-+ for(int i=0;i<3;i++) box[1][i]=spar->lattice.b()[i];
-+ for(int i=0;i<3;i++) box[2][i]=spar->lattice.c()[i];
-+ cmd("setBox",&box[0][0]);
-+ }
-+
-+ for(int i=0;i<forces.size();i++) forces[i]=0.0;
-+
-+ cmd("setMasses",&masses[0]); cmd("setCharges",&charges[0]);
-+ cmd("setPositions",&positions[0]);
-+ cmd("setForces",&forces[0]);
-+
-+ cmd("shareData");
-+ cmd("performCalc");
-+
-+ for(int i=0;i<index.size();i++){
-+ Vector f;
-+ f.x=forces[3*i+0];
-+ f.y=forces[3*i+1];
-+ f.z=forces[3*i+2];
-+ int j=addForce(index[i],f);
-+ };
-+
-+ int s=step+1;
-+ cmd("setStep",&s);
-+ share();
-+
-+ }
-+};
-
- ComputeMgr::ComputeMgr()
- {
- CkpvAccess(BOCclass_group).computeMgr = thisgroup;
- computeGlobalObject = 0;
-@@ -785,10 +908,15 @@
- masterServerObject->addClient(new GlobalMasterSymmetry());
- if (simParams->TMDOn)
- masterServerObject->addClient(new GlobalMasterTMD());
- if (simParams->miscForcesOn)
- masterServerObject->addClient(new GlobalMasterMisc());
-+ // PLUMED
-+ if (simParams->plumedOn){
-+ masterServerObject->addClient(new GlobalMasterPlumed());
-+ }
-+ // END PLUMED
- if ( simParams->freeEnergyOn )
- masterServerObject->addClient(new GlobalMasterFreeEnergy());
- if ( simParams->colvarsOn )
- masterServerObject->addClient(new GlobalMasterColvars());
-
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/SimParameters.C" << \EOF_EOF
---- ./src/SimParameters.C.preplumed
-+++ ./src/SimParameters.C
-@@ -1324,10 +1324,17 @@
- opts.optionalB("main", "GBIS", "Use GB implicit solvent?",
- &GBISOn, FALSE);
- opts.optionalB("main", "GBISSer", "Use GB implicit solvent?",
- &GBISserOn, FALSE);
-
-+
-+ // PLUMED
-+ //// plumed
-+ opts.optionalB("main", "plumed", "Is PLUMED active?",&plumedOn,FALSE);
-+ opts.require("plumed", "plumedfile","PLUMED script",PARSE_STRING);
-+ // END PLUMED
-+
- opts.optional("GBIS", "solventDielectric",
- "Solvent Dielectric", &solvent_dielectric, 78.5);
- opts.optional("GBIS", "intrinsicRadiusOffset",
- "Coulomb Radius Offset", &coulomb_radius_offset, 0.09);
- opts.optional("GBIS", "ionConcentration",
-@@ -4299,11 +4306,11 @@
- }
-
- // Global forces configuration
-
- globalForcesOn = ( tclForcesOn || freeEnergyOn || miscForcesOn ||
-- (IMDon && ! IMDignore) || SMDOn || TMDOn || colvarsOn || symmetryOn );
-+ (IMDon && ! IMDignore) || SMDOn || TMDOn || colvarsOn || symmetryOn || plumedOn );
-
-
- if (tclForcesOn)
- {
- iout << iINFO << "TCL GLOBAL FORCES ACTIVE\n";
-@@ -4384,10 +4391,25 @@
- }
-
- iout << endi;
- }
-
-+ // PLUMED
-+ if (plumedOn)
-+ {
-+ iout << iINFO << "PLUMED ACTIVE\n";
-+
-+ current = config->find("plumedfile");
-+ iout << iINFO << "PLUMED CONFIG FILE "<< current->data << "\n" << endi;
-+ strcpy(plumedFilename,current->data);
-+
-+ ifstream plumedFile(current->data);
-+ if ( ! plumedFile ) NAMD_die("Error reading PLUMED config file.\n");
-+
-+ }
-+ // END PLUMED
-+
- if (IMDon)
- {
- iout << iINFO << "INTERACTIVE MD ACTIVE\n";
- iout << iINFO << "INTERACTIVE MD PORT " << IMDport << "\n";
- iout << iINFO << "INTERACTIVE MD FREQ " << IMDfreq << "\n";
-EOF_EOF
-patch -u -l -b -F 5 --suffix=.preplumed "./src/SimParameters.h" << \EOF_EOF
---- ./src/SimParameters.h.preplumed
-+++ ./src/SimParameters.h
-@@ -430,10 +430,13 @@
- char tclBCArgs[128]; // Extra args for calcforces command
- Bool freeEnergyOn; // Doing free energy perturbation?
- Bool miscForcesOn; // Using misc forces?
- Bool colvarsOn; // Using the colvars module?
-
-+ Bool plumedOn; // Using Plumed?
-+ char plumedFilename[1024]; // Plumed filename
-+
- Bool fixedAtomsOn; // Are there fixed atoms?
- Bool fixedAtomsForces; // Calculate forces anyway?
-
- Bool langevinOn; // Flag TRUE-> langevin dynamics active
- BigReal langevinTemp; // Temperature for Langevin dynamics
-EOF_EOF
--
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