A couple comments:
strings in Fortran namelists (like file names) need to be in single quotes,
I believe. (Or double quotes, but some kind of quotes).
Also, I don't think sander.RISM is actually released due to license issues
with fftw -- I think you need to go through the NAB interface (see
rism3d.snglpnt).
HTH,
Jason
On Tue, Feb 5, 2013 at 2:05 PM, WenJuan Huang <hwjamber.gmail.com> wrote:
> Hello all,
>
> I am trying to use 3d-rism calculation to obtain solvation thermodynamic
> energies. In amber manual, it gives key words to irism settings. However,
> the sample is not clear about the input file for this type of calculations.
>
> I tried to follow the sample in the manual like this:
> &cntrl
> imin = 1,
> maxcyc = 200,
> drms=1e-3,
> ntmin=3,
> ntpr=5,
> ntb = 0,
> cut = 999.0,
> irism = 1
> /
> &rism
> tolerance=1e-11,
> solvcut=9999,
> centering=2
> /
> END
>
> and also tried the input file like this by simply add irism key to a
> general energy calculation input:
> &cntrl
> imin = 1,
> ncyc = 1,
> maxcyc = 1,
> igb = 5, saltcon=0.2,
> ntb = 0,
> gbsa = 2,
> cut = 999.0,
> irism = 1
> /
> &rism
> xvvfile=SPC_NaCl.xvv,
> closure=KH,
> asympcorr = F
> solvcut=999.0,
> tolerance=1e-11,
> centering=-2,
> nptrism=1,
> ntwrism=1,
> volfmt='DX',
> write_thermo=1
> /
> END
>
> Both of them gave me "error in reading namelist cntrl". Could you please
> help me check which part is wrong? Thanks a lot for your help!
>
> WenJuan Huang
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Feb 05 2013 - 11:30:04 PST
