CHARMM params

[willi... at gmail.com]

Hi  Ilya,

I think you should look elsewhere in your simulation input files. The
negative force constant for UB is okay unless the implementation of
charmm force fields is wrong in both namd and cp2k. Here are the intra
potentials for ATP in the gas phase using a non equilibrated
structure...

Best of luck,

will

#CP2K
 E_BOND =  1320.3740370591104
 E_UB =  -17.003933895757882
 E_BEND =  143.5847380741416
 E_TOR =  32.03694034244833
 E_IMP =  0.0011798180303465094

#NAMD
ETITLE:      TS           BOND          ANGLE          DIHED
IMPRP
ENERGY:       0      1320.3939       126.5827        32.0374
0.0012