Hi All
I am using pairwise option as follows. It does not give me any different
results if I use reference or not.
trajin md.nc
reference initial.inpcrd
pairwise :1,154 out pairwise.out ref initial.inpcrd
To check this I should get zero EELEC and EVDW (which should be delta) if
calculated on initial structure itself but I dont get zero values
trajin initial.inpcrd
reference initial.inpcrd
pairwise :1,154 out pairwise.out ref initial.inpcrd
Am I doing it wrong way?
Thanks for any suggestions
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Received on Thu May 15 2014 - 10:30:02 PDT
