[gmx-users] v3.2.1 to v3.3 problems

[Dave Segala]

Hi all,

I am using the opls-aa force field to simulate my molecule. I have files
which ran correctly on version 3.2.1 and are not running on version 3.3.
When I use the command pdb2gmx I encounter many errors:
1. wrong input on ffolpsaa.hdb file
     2 7 OW
when I change to 2 7 HW OW, it works.

2. in the -c and -n .tdb files there are only supposed to be 4 entries in
[replace] and in [add] 3 entries on the second line.

After changing only these files an atom is not found where combining the
.tdb and .rtp files to create the .top file.

Does anyone have any suggestions on how to fix these problem or where to
look.

Cheers,
Dave