From 6f6b7ce296c501b228a9e5cc5ab8e67c89204c0c Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 6 Oct 2015 18:41:19 +0200
Subject: [PATCH] Allow metad.bias to be biased
This is required because of the limitations of the previous commit
---
src/bias/MetaD.cpp | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index 271c37083..db1b1995d 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -650,7 +650,7 @@ last_step_warn_grid(0)
if(walkers_mpi) log.printf(" Multiple walkers active using MPI communnication\n");
}
- addComponent("bias"); componentIsNotPeriodic("bias");
+ addComponentWithDerivatives("bias"); componentIsNotPeriodic("bias");
if( rewf_grid_.size()>0 ){
addComponent("rbias"); componentIsNotPeriodic("rbias");
addComponent("rct"); componentIsNotPeriodic("rct");
@@ -1155,6 +1155,7 @@ void MetaD::calculate()
for(unsigned i=0;i<ncv;++i){
const double f=-der[i];
setOutputForce(i,f);
+ getPntrToComponent("bias")->addDerivative(i,der[i]);
}
delete [] der;
--
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