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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Received on Tue Feb 05 2013 - 11:30:02 PST
