[gmx-users] Questions on PRODRG
Daan van Aalten
vdava at davapc1.bioch.dundee.ac.uk
Sat Sep 4 11:27:05 CEST 2004
It is through tabulated data. So far it can only deal with
H,C,N,O,S,P,F,Cl and Br atoms (see FAQ and papers). Charges are assigned
by an interative procedure based on relative electronegativities which has
not been published yet.
On Fri, 3 Sep 2004, Sekwan Oh wrote:
> I have very foolish questions.
> On what basis can PRODRG create the topology files with lots of different
> kind of molecules? (Tabulated data? Quantum simulation?)
> Can I get the topology files if I, for example, add several Gold atoms at
> the end of the peptide?
> Thank you.
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