CHARMM Development Project
Posted By: charlesbrooks Tools and scripts for CHARMM use - 12/15/03 02:25 PM
Please see the web pages off for the MMTSB Toolset and associated scripts and tutorials to use CHARMM.
Posted By: Leonardo Re: Tools and scripts for CHARMM use - 04/05/05 06:51 AM
Hello Dr. Brooks.

I want to compute the contact map for every frame of a dynamics trayectory (or a subset), to obtain:
1) a residue profile with the number of contacts made by each residue
2) the number of NATIVE and NON-NATIVE contacts for each residue
3) the contact matrix for each conformation.

I searched in your MMTSB webpage and I found Nevertheless, it uses a one tipe cutoff to calculate the contacts. I would like to calculate a contact between atoms A and B using an atom-defined cutoff, as Rvdw(A) + Rvdw(B) + r, where r can be a user-defined cutoff. I would like to ask you where can I found the wdwradii for each atom for param22 (and other FF) to make those calculations, and which would be a good method to extract a Human-readable coordinate-pdb-like file from a dcd trayectory to calculate those things.

Or better, if there is a script to do that already.

Best regards

Posted By: charlesbrooks Re: Tools and scripts for CHARMM use - 09/07/05 04:57 AM
Please look at examples in the corman.doc for examples of computing contact maps.
Posted By: RAJIV KUMAR KAR Re: Tools and scripts for CHARMM use - 10/23/11 04:49 AM
Hello Dr. Brooks

I want to add counter ions to the DNA system for neutralization at specific distance, and not by randomly replacing the water molecules.

can i do it by using MMTSB toolset.
© CHARMM forums