Hi All,
I want to put restraints on all heavy protein atoms AND the oxygen of a
single water.
I thought I proved this worked in a test case, but from what I can tell, it
didn't work in my production.
I "believe" the line should be:
ntr=1, restraintmask=':317.O | (!.WAT & !.H)', restraint_wt=25
yes?
The full production input is:
&cntrl
imin = 0, nstlim = 10000000, dt = 0.002,
irest = 1, ntx = 5, ig = -1,
tempi = 300.0, temp0 = 300.0,
ntc = 2, ntf = 2, tol = 0.00001,
tautp = 1.0, taup = 1.0,
ioutfm = 1
ntwx = 500, ntwe = 0, ntwr = 500, ntpr = 500,
cut = 8.0, iwrap = 1,
ntt =3, gamma_ln = 1.0, ntb = 1, ntp = 0,
nscm = 0,
ntr=1, restraintmask=':317.O | (!.WAT & !.H)', restraint_wt=25
&end
Thanks,
Jonathan
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Received on Wed Jun 10 2015 - 11:00:04 PDT
