Dear amber user and developer.
I've been make prep file for hexane using Antechamber. After that, I make
force modifications using PARMCHK.
I found "ATTN, need revision" warning in my result. Please take a look
below.
=========================================
remark goes here
MASS
C 12.010 0.616 same as c
H 1.008 0.161 same as hn
BOND
C -H 0.00 0.000 ATTN, need revision
C -C 290.10 1.550 same as c -c
ANGLE
C -C -H 0.000 0.000 ATTN, need revision
C -C -C 62.300 111.680 same as c -c -c
H -C -H 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
H -C -C -H 1 0.300 180.000 2.000 same as X -c -c
-X
IMPROPER
NONBON
C 1.9080 0.0860 same as c
H 0.6000 0.0157 same as hn
==================================================================================
The interesting ones are all 'ATTN, need revision' warning related with
Hydrogen Bond.
C-H, C-C-H and H-C-H. Can I neglect this warning ?
If I Can't neglect this warning. What shoul I do ?
Can I using General Amber Force Field (GAFF) simultaneously with force
modifications that I got from PARMCHK ??
Thank you
sincerely yours,
Setyanto Tr Wahyudi
Computational biochemistry laboratory
Institut Teknologi Bandung
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Received on Mon Aug 09 2010 - 00:00:04 PDT
