[gmx-users] [ dummies 2] or [ virtual_sites 2] not works.

[yoochan,myung]

Hi.

I'm on QM/MM simulation (gromacs-gaussian03).

I exactly followed under reference, but I could't success. 
http://wwwuser.gwdg.de/~ggroenh/EMBO2004/html/qmmmvacuum.html#top



 I checked presence of two LA atoms in [ atoms] of TOP file.

Also, I checked under [ dummies 2] and [ constraints ]in Top file.
(I think, [ dummies 2] = [ virtual_sites 2] but,  [ virtual_sites 2] in 4.x.x Gromacs, [ dummies 2] in  3.x.x)

[ dummies 2]
1279 906 904 1 0.72
1280 938 936 1 0.72

[ constraints ]
906 904 2 0.153
938 936 2 0.153


And then, I did GROMPP, I got this error message.
(In reference, there is a "run.scr " step which is multiple GROMPP and MDRUN  running scripts.)

'Atom type "LA" not found'


I think grompp doesn't recognize atom "LA" on [ atoms ] as dummies.

Any suggestions?


Regards.

yoochan,