Dear amber developers,
I would like to know if there is a debug
mode allowing to print the interactions parameters?
I did not find the
explanation of the following output information in the user guide:
NATOM = 42 NTYPES = 8 NBONH = 23 MBONA = 18
NTHETH = 51 MTHETA = 24
NPHIH = 81 MPHIA = 54
NHPARM = 0 NPARM = 0 NNB = 219 NRES = 3
NBONA =
18 NTHETA = 24 NPHIA = 54 NUMBND = 12
NUMANG = 24 NPTRA = 24 NATYP = 10
NPHB = 0
IFBOX = 0 NMXRS = 19 IFCAP = 0 NEXTRA = 0
NCOPY = 0
Is it
also possible, as the PRINT PARAM Charmm command, to debug the Amber
parameters used in a given modelisation. Or if it is not possible, could
you point me in the source code where I can add a print command in order
to display the used Aij, Bij, qi, qj params...
Thanks for your
response
R Moretti
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Received on Thu Jul 03 2014 - 02:30:02 PDT
