Hi,
I'm doing some simple simulations to troubleshoot a much bigger system. I
just put 2 hydrogen phosphate's five angstroms away from each other and
simply found the energy of the system using the script I've copied below.
When I looked at my output I found that I had 1-4 EEL = -149.6471. I don't
quite understand why this value is anything but zero. I only have one type
of dihedral in this system HO-x-x-x and for HO all of the atoms in the
molecule are in it's excluded list, meaning that there should be no 1-4
interactions according to my understanding. Is the energy for my
electrostatic interactions only the value from EELEC or is it a combination
of EELEC and 1-4 EEL?
imin = 0,
ntx = 1,
irest = 0,
ntc = 1,
ntf = 1,
ntb = 0,
tempi = 300.,
temp0 = 300.,
ntt = 3,
gamma_ln = 5.,
nstlim = 1,
dt = 0.0000
cut = 999,
ntpr = 1,
ntwr = 1,
ntwx = 1,
Thanks!
Camille Sultana
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Received on Wed Apr 25 2012 - 11:30:03 PDT
