Sure it is possible, just check your flag compatibility.
Here is an input file, please make sure you have got the right charges,
etc. (i.e. each section has to run ok).
Any problem drom me a line.
Good luck!
Eduardo
&cntrl
nstlim=100,
dt=0.002,
imin=0,
cut=8.0,
ntc=2,
ntf=2,
tempi=300.0, temp0=300.0, ntt=3,
gamma_ln=1.0,
ntpr=50, ntwx=100, ntwe=50,
iwrap=1,
ntb=2, ntp=2, pres0=1, comp=44.6,
taup=1,
igb=0,
tol=0.000001,
ifqnt=1,
/
&qmmm
iqmatoms=1,2,3,4,5,6,7,8,9,10,
qmcharge=-4,
qmtheory=1,
qmshake=1,
qm_ewald=1,
qm_pme=1
/
&pb
npbverb=0, nsnbr=25, nsnba=5,
npbgrid=100,
npopt=0, istrng=0, epsout=80.0,
epsin=1.0,
space=1.,
fillratio=2,
sprob=1.6,
radiopt=0,
accept=0.001
/
Eddie Men wrote:
> Greetings Amber-ites
>
> I was wondering if it is possible to run a simulation at:
> Constant pH, Constant Pressure, Constant Temperature, small Quantum
> Region, and implicit solvent.
>
> Right now, it seems to me that I can not run implicit solvent and a
> system at a given pressure.
> so far I have run Constant P,T and quantum region in explicit solvent,
> I have run constant pH with no
> pressure, what subset of {pH, P,T, QM, Implicit Water} is possible to
> run?.
>
>
>
> Regards
>
>
> Eddie
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Received on Wed Oct 10 2007 - 06:07:38 PDT
