ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update Colvars to version 2019-08-01

Browse Source 
One new feature (geometric path variables) and bugfixes.

Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276

Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272

Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261

Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259

Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
This commit is contained in:
Giacomo Fiorin
2019-08-01 15:12:42 -04:00
parent 7f342b1cd0
commit 52e2db44a1
21 changed files with 1687 additions and 136 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
lib/colvars/colvarbias_restraint.cpp
View File

@ -1295,7 +1295,8 @@ colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const
cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const
{
return 1.0 / variables(i)->width * (variables(i)->value() - colvar_centers[i]);
return 1.0 / variables(i)->width * (variables(i)->value() -
colvar_centers[i]).sum();
}