VMD-L Mailing List

From: Marek Maly (marek.maly_at_ujep.cz)
Date: Wed May 25 2011 - 17:59:42 CDT

Hello all,

with "APBS Electrostatics" VMD plugin is possible to calculate
electrostatic
potential around given molecule. Molecular surface might be colored
according
to potential values but is there any possibility for calculation of mean
value of
electrostatic potential on molecular surface (so simply the potential
average over all grid points
which represent molecular surface ) in VMD ?

If not, is there any other SW which could do this job if one provide
molecular structure
(e.g. *.pdb file) and potential values (i.e. *.dx file) calculated
previously using "APBS Electrostatics" VMD plugin ?

Thanks a lot in advance for any useful comments !

  Best wishes,

      Marek