[gmx-users] gromos96 atomic radii

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Wed Aug 29 10:57:59 CEST 2007


I use "editconf -mead" to generate pqr files for APBS calculations. I was
checking the atomic radii and charges I obtain. The charges correspond to those
listed in my topology file, but I cannot find from which force field file the
atomic radii of the pqr were read, or how they were computed, or any information
describing how they are defined (since they differ from the vdw radii). Any info
on their origin would be most welcome!

Thanks in advance!


Pascal Baillod (PhD student) 
Swiss Federal Institute of Technology EPFL	        Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering ,	Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry	pascal.baillod at epfl.ch
Room BCH 4121, Avenue Forel,	                        http://lcbcpc21.epfl.ch
CH-1015 Lausanne	

More information about the gromacs.org_gmx-users mailing list