Bing Bing wrote:
Dear all,
I 've prepared POPC and protein with ffG53a6 forcefield. I've also built
the ligand in the protein with ffG53a6, but it is not working. Many atom
types in the ligand which i work on is not found in ffG53a6*.itp but if i
change the forcefield to ffgmx, it work fine.
I have tried to add-in those unrecognize atomtype into the ffG53a6bon.itp
and ffG53a5nb.itp from ffgmx*.itp.
Don't mix force fields. See
http://oldwiki.gromacs.org/index.php/Category:Force_Fields
The atomtype error is solved But another
error again (invalid angle type 0). I'm not sure went wrong. I've check the
angle types in the ffG53a6, i couldn't see what cause this. Please advice.
May i know is it possible to use 2 differents forcefield in 1 system since
the ligand work well with ffgmx and ffG53a6 is good for lipid?
No. You need to develop a topology for both parts based on the same
force field.
Mark
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
