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From: Michael Osborne <michael.osborne@um...>  20120807 14:11:18

Hi everyone I have a simple question about the electrostatics calculations: I have been running apbs calculations via the pdb2pqr server to get he pqr and .dx files. I have two very similar proteins: but their electrostatics potentials look very different: in particular I have noticed that in one of the calculation the Trp ring have a ve charge  whilst in the other it is pretty much neutral. The one difference is that one structure is calculated from NMR (xplor) so had H atoms. The other is an Xray structure.. however for both I used pdb2pqr, so this should not make a difference and all other paramters for calculations are the same. Am I doing something wrong? Thanks in advance for any help Cheers Mike 