I have one question for the output about (1-4) energy from CHARMm. Here is what I got from one simple energy calculation without using periodic boundary condition.
NONBOND OPTION FLAGS:
ELEC VDW ATOMs CDIElec SHIFt VATOm VSWItch
BYGRoup NOEXtnd NOEWald
CUTNB = 13.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 12.000
WMIN = 1.500 WRNMXD = 0.500 E14FAC = 1.000 EPS = 1.000
NBXMOD = 5
There are 0 atom pairs and 0 atom exclusions.
There are 0 group pairs and 0 group exclusions.
with mode 5 found 230 exclusions and 205 interactions(1-4)
However, by looking at the psf file I know that 210 !NPHI: dihedralsfile. Obviously 205 is less than 210. I suppose that these two values should be the same. What is wrong with my thoughts?
Thanks for your help,