Rex Palmer wrote:
Can anyone reccomend a free download program that will calculate the
energy of a protein/ligand complex? The ligand has been modelled in.
Thanks
Rex Palmer
Birkeck College
Hi Rex,
I think any refinement program such as CNS will do this - problem is,
since these programs are aimed at refinement, you need a file containing
observations (crystallographic data or NMR observations file). There is
also within CNS the input file "model_stats.inp", I have no idea of what
this one does (I cannot remember if I have used it in the past), if it
provides the "energy" terms that you may require.
example (from a "minimize" run):
| Etotal =0.14E+07 grad(E)=38.876 E(BOND)=5061.584
E(ANGL)=8964.251 |
| E(DIHE)=8542.700 E(IMPR)=2466.346 E(VDW )=6787.298
E(PVDW)=27.910 |
| E(XREF)=0.13E+07
Here there is an X-ray energy term, obviously (this is taken from a
refinement run, at the beginning of energy minimization).
Now of course perhaps this is not what you are looking for.
Fred.
