[gmx-users] How do you compute drug partial charges?
nicolis at guideo.fr
nicolis at guideo.fr
Mon Oct 22 20:46:59 CEST 2001
Hello,
We are planning to model drug/metal cation interactions.
What do you use to build your model molecule and to compute partial
charges to include in the topology file?
Some years ago, I used to use Tripos Sybyl, which included Gasteiger,
Marsili and Huckel algorithms for partial charge computation.
What are the free alternatives? Any suggestions?
Thank you,
Yiannis
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