[gmx-users] topolbuild1_3:Illegal characters for size information line in mol2 file.
Tom
dnaafm at gmail.com
Thu Jan 26 06:50:09 CET 2012
Dear Bruce and Gromacs Users,
i am a new user of topolbuild.
I am trying to use topolbuild to build *top file, but there is a fatal
error report:
-----------------------------------
./topolbuild -n lipid -dir
/home/machine/TOM/Study/topbuild/topolbuild1_3/topolbuild1_3/dat/gromacs
-ff oplsaa
*Fatal error.
Source code file: readmol2.c, line: 347
Illegal characters for size information line in mol2 file.
*------------------------------------
this is my input lipid.mol2 file
------------------------------
# lipidA
# Created by GaussView 4.1.2
#
#
#
@<TRIPOS>MOLECULE
Molecule Name
295 296
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 1.3941 3.1985 1.4175 C
2 C2 0.4660 3.8836 0.4023 C
3 C3 0.5550 3.1336 -0.9421 C
4 C4 2.0141 2.7081 -1.1988 C
5 C5 2.8367 3.7996 -0.4945 C
6 O6 2.8165 3.5019 0.9891 O
...
293 H293 -6.1018 -17.1193 1.4595 H
294 H294 -3.3596 6.8964 2.0482 H
295 H295 10.1580 3.8367 -2.0184 H
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
....
296 290 293 1
------------------------
Thanks a lot for your help!
Tom
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