Curcuma 0.0.137

replace some vector/array matrices with eigen matrices

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.136

dtemplate reorder method

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.135

update ff, and essential step for rmsd atom indices permutation

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.134

more on forcefield

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.133

load mol2 files, fix opt before md

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.132

stop md if there are too many errors

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.131

update rattle and com during md

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.130

Merge branch 'master' into lbfgs and update hessian/opt

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.129

add harmonic and logfermi (WIP) wall potential to md calculation

Signed-off-by: Conrad Hübler <[email protected]>

Curcuma 0.0.128

use partial charges to calculate dipole moment + atom-wise scaling

Signed-off-by: Conrad Hübler <[email protected]>