[AMBER] The Result of PARMCHK

From: setyanto tri wahyudi <stwahyudi.gmail.com>
Date: Mon, 9 Aug 2010 13:32:47 +0700

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 09 2010 - 00:00:04 PDT
Custom Search