[gmx-users] Fwd: Error in PDB2GMX

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Aug 7 09:42:53 CEST 2009


It is improper to send (un)personal mails like this, targeted to
several people, just changing the addressing. Basically you qualify
for straightforward neglect. Do you really think the user list is only
kept for fun? And I'm not even sure I ever answered one mail related
to CG simulations!

>> FATAL ERROR : Incomplete Ring in HIS 69.

Did you actually check your PDB file for missing atoms or bad naming?
That's the least you should do when getting a PDB file for
simulations, regardless of the force field or method your using. And,
thus giving an indication of (relative?) inexperience with MD, are you
sure you're up to doing CG simulations? Start with the basic things
before adding more approximations, which require more expertise to
make sense of.


Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

More information about the gromacs.org_gmx-users mailing list