search

simotacco / acpype

Automatically exported from code.google.com/p/acpype
0 stars 0 forks source link

force fields issues #17

Open GoogleCodeExporter opened 8 years ago

GoogleCodeExporter commented 8 years ago 
Hi,

I found two issues (r7560) with acpype.  Number on is that grompp get's 
confused when atom types starts with digits as they are now used in the ff12SB 
force field.  The other is that your code assumes that Na+ would be called IP 
and Cl- IM.  This is not true anymore.  Atom types are actually recorded in the 
parmtop file so should probably be parsed from there.

Cheers,
Hannes.

Original issue reported on code.google.com by Hannes.Loeffler on 20 Mar 2014 at 2:26