[gmx-users] which vdwradii in pqr coming from editconf -mead ??

pascal.baillod at epfl.ch pascal.baillod at epfl.ch
Mon Aug 28 23:12:50 CEST 2006

Dear community,

I am producing pqr files with editconf -mead (starting from tpr files) in order
to process them with apbs. The charges are the same as those of my topology, but
I can't figure out from where the van der Waals radii are coming:

-They don't match the ones I found in the file share/gromacs/top/vdwradii.dat
-They don't match the ones I compute starting with the C6 and C12 coefficients
of the LJ potentials. I compute them with eps=(C12/C6)^(1/6). 

Thank you very much for any hint!


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	

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