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NH4 ion parameters

Matthew Meyer mgm10 at PSU.EDU
Wed Aug 11 12:47:22 EST 1999


Hello again,
    I think in my last question about half-occupancies that the whole
message wasn't sent.  Basically what I did was only to put the
coordinates for both sites and change the segid for the second site.
Generate.inp works fine but simply ignores the atoms for the B site
occupancy, outputting a .pdb with only the first site's coordinates at
0.5 occupancy.

Question2:  I believe that I have an NH4 ion.  I think that I can
distinguish between NH4 and Na ions by refineing B-factors with the
suspect ion as either in separate runs, then compare their Bs.  One
problem: the ion.top and ion.param I am working with do not define NH4
ions.  Does anyone have toppar for NH4??

thanks,

--
Matthew G. Meyer
Penn State University
Dept. Biochemistry & Mol. Biology
6 Althouse/154 N. Frear
University Park, PA 16802
(814)865-8383/863-4904
mgm10 at psu.edu






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