VMD-L Mailing List

From: Aurum Bai (javacfish_at_yahoo.com.cn)
Date: Wed Nov 18 2009 - 06:29:56 CST

Hello, everyone!

When I use "parameterization Tools of VMD1.87" to build the lack paramter of melecule, I found the *.prm file can not load in the parameter file blank of paratool. And Some err happen:"can not read remark no such variable". But the vmd 1.86 can do it successfully.

Is it the bug of vmd1.87, and how do solve it?

Thanks
Aurum

The file which I used is as below:

1. top_h2o.inp
* >>> H20 <<<
0 1
MASS 1 HT 1.00800 H
MASS 2 OT 15.99940 O
RESI TIP3 0.000
GROUP
ATOM OH2 OT -0.834
ATOM H1 HT 0.417
ATOM H2 HT 0.417
BOND OH2 H1 OH2 H2 H1 H2
ANGLE H1 OH2 H2
ACCEPTOR OH2
PATCHING FIRS NONE LAST NONE
END

2. par_h2o.inp
* >>> H2O <<<
BONDS
OT HT 450.000 0.9572
ANGLES
HT OT HT 55.000 104.5200
DIHEDRALS
IMPROPER
NONBONDED nbxmod 5 atom cdiel shift vatom vdistance vswitch -
cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5
HT 0.000000 -0.046000 0.224500
OT 0.000000 -0.152100 1.768200
HBOND CUTHB 0.5
END

3. h2o2.xyz

4

O 0.0000 0.0000 0.0000
H 0.6511 -0.1092 0.6970
O -0.4400 1.2445 0.0000
H -1.0911 1.3537 0.6970