Dear everyone,
I tried to build the .frcmod file for fpba(4-formyl-phenyl-boronic acid) by
parmchk. but the .frcmod file was like this:
remark goes here
MASS
C 12.010 0.616 same as c
H 1.008 0.161 same as hn
O 16.000 0.434 same as o
B 10.811 ATTN, need revision
BOND
C -C 290.10 1.550 same as c -c
C -B 0.00 0.000 ATTN, need revision
C -H 0.00 0.000 ATTN, need revision
C -O 648.00 1.214 same as c -o
B -O 0.00 0.000 ATTN, need revision
O -H 0.00 0.000 ATTN, need revision
ANGLE
C -C -H 0.000 0.000 ATTN, need revision
C -C -C 62.300 111.680 same as c -c -c
C -B -O 0.000 0.000 ATTN, need revision
C -C -B 0.000 0.000 ATTN, need revision
C -C -O 67.160 120.990 same as c -c -o
H -C -O 0.000 0.000 ATTN, need revision
B -O -H 0.000 0.000 ATTN, need revision
O -B -O 0.000 0.000 ATTN, need revision
DIHE
C -C -C -H 1 0.300 180.000 2.000 same as X -c -c
-X
C -C -C -C 1 0.300 180.000 2.000 same as X -c -c
-X
C -B -O -H 1 0.000 0.000 0.000 ATTN, need
revision
C -C -B -O 1 0.000 0.000 0.000 ATTN, need
revision
H -C -C -B 1 0.000 0.000 0.000 ATTN, need
revision
H -C -C -H 1 0.300 180.000 2.000 same as X -c -c
-X
C -C -C -B 1 0.000 0.000 0.000 ATTN, need
revision
C -C -C -O 1 0.300 180.000 2.000 same as X -c -c
-X
O -B -O -H 1 0.000 0.000 0.000 ATTN, need
revision
All of the parameters refers to "B" need revision.Where to find the correct
parameters or how to build them?
PLASE HELP ME, THANKS!
Xiaofeng
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Received on Thu Feb 07 2013 - 19:30:06 PST
