[gmx-users] H211 in ffG53a5

[David Mathog]

Ken Rotondi wrote:


> I've had this in AMBER for some time. I need to use a 
> UAFF.

ok

> >
> > There is no H211 in either the .hdb or .pdb file.

My first guess would be that  even though you say it's not
in there, it actually is.   Perhaps it's in lower case and you
used a case sensitive search? Try

grep -i h211 *.hdb *.pdb

and see if it turns up. 

-ignh might also be helpful (doubt it though).  If all else fails
backtrace through the code from the location of the error message
until you find where that atom is coming from. 

Regards,

David Mathog
mathog at caltech.edu
Manager, Sequence Analysis Facility, Biology Division, Caltech