On Fri, Jun 22, 2018, Rakesh Srivastava wrote:
>
> Can anyone please tell me that why size and epsilon parameters for ions
> (like Na+) in the frcmod
> file and the mdl file (which is used in rism1d) are different. Actually,
> the size difference is not only of a factor of 2^(1/6) and epsilon values
> are quite different (though units in both are kcal/mol mentioned in manual).
Could you be specific about exactly which files you are comparing?
If I look for the Joung-Cheathm Na+ ions associated with SPCE water,
here is what I find:
1. In $AMBERHOME/dat/rism1d/mdl/c_SPCE/Na+.mdl:
%FLAG LJEPSILON
%FORMAT(5e16.8)
3.52641800e-01
%FLAG LJSIGMA
%FORMAT(5e16.8)
1.21200000e+00
2. In $AMBERHOME/dat/leap/parm/frcmod.ionsjc_spce:
Na+ 1.212 0.3526418
These agree perfectly. If there are other pairs of files that seem to be in
disagreement, please let us know.
...thx...dac
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Received on Fri Jun 22 2018 - 11:30:02 PDT
