dear all amber user:
right now i have run a pbsa caculation
in th input file of mm_pbsa
i using the parm set as PROC=1 it means i use the pbsa program of the amber
suite
then i find that there are something abnormality in pqr files
there are no charge infomations, pqr file turn to a pr file,
hehe
here is a part of my pqr file
you can see
all the number in the colum of charge infomation are 0.00
ATOM 1 N GLU 1 3.070 -31.110 -4.270 0.00 2.95
ATOM 2 H1 GLU 1 3.260 -31.540 -3.380 0.00 2.60
ATOM 3 H2 GLU 1 3.690 -31.580 -4.920 0.00 2.60
ATOM 4 H3 GLU 1 2.120 -31.220 -4.580 0.00 2.60
ATOM 5 CA GLU 1 3.380 -29.640 -4.290 0.00 3.10
i find there are a param called CHARGE is the param to set charge file
but it is param for delphi only
i don't have delphi
i want to know what wrong with my pqr file
and how to fix it
thanks ~~
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Received on Sun Mar 19 2006 - 06:10:12 PST
