Hello All,
I need to fix the position of one atom (O) and let the rest of the system
move. Since I do not want to use a harmonic restraint but plainly fix the
O I think I should use ibelly=1. Is that correct?
I am using amber 8 and I am also a bit confused on the use of ibellymask.
I tried the following input file but it does not work (the only atom type
I want to fix is OH):
&cntrl
imin = 0,
ntx = 1, irest = 0,
ntpr = 1000, ntwr = 1000, ntwx = 1000,
iwrap = 0,
ntf = 2, ntb = 0,
cut = 12, ipol = 0,
nstlim = 1000000, dt = 0.001, t = 0,
ntt = 1, temp0 = 300.0, tautp = 1.0,
ntc = 2, tol = 0.00001,
ibelly = 1,
ibellymask='!.OH',
&end
Any idea of what I am doing wrong?
Thanks a lot :)))
Raffaella.
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Received on Wed Apr 19 2006 - 06:07:04 PDT
