On Wed, Jun 10, 2015 at 1:48 PM, Jonathan Gough <jonathan.d.gough.gmail.com>
wrote:
> 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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--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Jun 10 2015 - 11:30:02 PDT
