EMAP Example scripts

Posted by: Jon_Wright

EMAP Example scripts - 07/15/13 02:59 AM


We;ve been doing some work with the EMAP module, namely antibody/antigen docking. The attached tgz file should contain some example scripts that perform actual docking and then MCM minimzation of the 'best' 4000 configurations. These scripts were used under Charmm35 but should be suitable for ver 35+ (see the Readme).

We've also used a script to partition the interaction energy into distances (along with solvation and SASA terms), these were used to train a Support Vector Machine as a classifier to select native configurations from the 4000 we looked at.

I hope the file are useful to someone.
Posted by: rocknum

Re: EMAP Example scripts - 10/18/13 11:57 AM

Thank you very much
Posted by: cmp_fc2

Re: EMAP Example scripts - 11/26/13 09:23 PM

Hi Jon,

I'm trying to use your script on c38b1 but I have a doubt if I have to patch my c38b1 installation, if the answer is yes, could you please tell me how to patch it? (sorry I ever patch any file).

Thank you so much for your help.