Respected Amber users,
I am using amber 9.0 version. I am trying to generate the
frcmod file for BF4 molecule in such a way that later I can enter my own
parameters in frcmod file. For this I changed the atom types in the prep
file in such a way that atom types mentioned are not there in the amber
parameter files. But in the frcmod it asking only for mass and vdw
parameters and not bond and angle parameters ( i.e., there is no line
showing ATTN, need revision in the case of bond and angle ) .why this
happening?.
Later I manually added bond and angle parameters in above mention frcmod
file and try to run leap, but leap is asking for torsion parameters even
though my molecule (BF4) don't have any torsion parameters, Why leap showing
this type of errors?
Here is my prep and frcmod file
-------------------------------------------------------
0 0 2
This is a remark line
molecule.res
ANI INT 0
CORRECT OMIT DU BEG
0.0000
1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
4 F1 f1 M 3 2 1 1.540 111.208 -180.000 0.20000
5 B b M 4 3 2 1.460 160.633 90.710 0.20000
6 F3 f1 E 5 4 3 1.461 109.475 150.547 0.20000
7 F4 f1 E 5 4 3 1.460 109.484 -89.450 0.20000
8 F2 f1 M 5 4 3 1.460 109.467 30.568 0.20000
LOOP
IMPROPER
DONE
STOP
----------------------------------------------------------
remark goes here
MASS
f1 0.000 0.000 ATTN, need revision
b 0.000 0.000 ATTN, need revision
BOND
ANGLE
DIHE
IMPROPER
NONBON
f1 0.0000 0.0000 ATTN, need revision
b 0.0000 0.0000 ATTN, need revision
-------------------------------------------------------------------------------------------------
Thanks in advance
Regards
Aneesh
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Received on Wed Oct 01 2008 - 05:11:14 PDT
