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Allow extended Lagrangian on non-scalar collective variables

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Giacomo Fiorin
2016-10-27 18:31:06 -04:00
parent 62dea1bb63
commit 7a45c72b97
7 changed files with 50 additions and 11 deletions
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2
lib/colvars/colvarbias_meta.cpp
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@ -404,7 +404,7 @@ int colvarbias_meta::update()
if (ebmeta) {
hills_scale *= 1.0/target_dist->value(target_dist->get_colvars_index());
if(cvm::step_absolute() <= ebmeta_equil_steps) {
if(cvm::step_absolute() <= long(ebmeta_equil_steps)) {
cvm::real const hills_lambda=(cvm::real(ebmeta_equil_steps - cvm::step_absolute()))/(cvm::real(ebmeta_equil_steps));
hills_scale = hills_lambda + (1-hills_lambda)*hills_scale;
}