Mauro Schilling

Results 3 issues of Mauro Schilling

Dear all There might be a typo in the code to calculate the wall potential (of a quartic wall) see `efunc` - what is written there is effectively `diff_ss**5` instead...

Hello, I have noticed a bug where COMBINE_COLVAR incorrectly reports COLVAR values. For example, one would expect two COLVARs below to be the same: ``` &COLVAR &COORDINATION ATOMS_FROM 1 KINDS_TO...

Some sections in the restart file i.e. &VELOCITY 4.7881176886552909E-05 3.8830873531258781E-05 3.5516214911924149E-04 -1.7655812050904643E-04 -1.1969433249073194E-05 2.3291709597194642E-04 9.9546839712300560E-06 -6.7196397419956914E-05 6.8007594046185806E-05 1.1744969480889136E-06 9.3343337369569500E-05 1.5693104928240497E-04 &POTENTIAL 2 5 0.4100000000000000E+00 1 -0.6392081810000000E+01 2 0.3395386400000000E+00 2 0.1521898983000000E+02...