[gmx-users] topolbuild and charges

Tom dnaafm at gmail.com
Fri Feb 3 06:31:23 CET 2012


Hello Gromacs Users:

Any one has the experience of topolbuild?

I tried to build *top file with the software of topolbuild

 ./topolbuild -n lipid -dir
/home/computer/Tom/topbuild/topolbuild1_3/topolbuild1_3/dat/gromacs -ff
oplsaa

I chose oplssaa. But from the generated *top file,* these charges in *top
file can*
*not match the partial charges in file (in gromacs package) of *
/opt/gromacs-4.5.4/share/gromacs/top/oplsaa.ff/ffnonbonded.itp

How to understand these charges on *top file, which topolbuild generates?
Thanks for your instruction!

Tom
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120202/6949bcca/attachment.html>


More information about the gromacs.org_gmx-users mailing list