[gmx-users] pdb2gmx and atomtype.atp

[Justin A. Lemkul]

Justin A. Lemkul wrote:
> 
> Please file a bugzilla, uploading all of the input files needed to 
> reproduce the problem.  It appears that you can cause LP2 to be assigned 
> an LP type if it is the first line in atomtypes.atp, but the mass and 
> charge are still nonsense. Certainly you can manually modify the 
> topology to fix this problem, but it is definitely an important bug 
> worth fixing.

Seeing that there has been no action on this, I made my own test case.  If you 
want to follow the progress, please check out bug #618:

http://bugzilla.gromacs.org/show_bug.cgi?id=618

-Justin

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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