CONTACT from the CCP4 suite can do this - have a look at the documentation and examples.
Tadeusz "mathias" <[EMAIL PROTECTED]> Sent by: "CCP4 bulletin board" <[email protected]> 27-Feb-2007 18:43 Please respond to "mathias" <[EMAIL PROTECTED]> To [email protected] cc Subject [ccp4bb] software to calculate VDW interactions between small molecule and protein Dear all, Can anyone of you guys recommend free software, or any open access internet server, to calculate VDW interactions of small molecules binding to protein. The only information I need is an output file which lists all amino acids of the target protein which make VDW interactions with the binding small molecule. Thank you very much for your help and recommendations, Mathias ----------------------------------------------------------- This e-mail was sent by GlaxoSmithKline Services Unlimited (registered in England and Wales No. 1047315), which is a member of the GlaxoSmithKline group of companies. The registered address of GlaxoSmithKline Services Unlimited is 980 Great West Road, Brentford, Middlesex TW8 9GS. -----------------------------------------------------------
