VMD-L Mailing List

From: Subramanian Vaitheeswaran (vaithee_at_umd.edu)
Date: Tue Mar 06 2007 - 12:11:23 CST

I am trying to identify and select the atoms lining the channel of a large (>60,000 atoms) PDB structure. The program hole seems well suited for this purpose, but the max. number of atoms it can handle appears to be 50,000. This is the error msg I get:
 ***ERROR***^G
 Have exeeded array bound ATMAX 50000
 (the maximum no. of atoms allowed)
 HOLE: normal completion

The source code is not included in the distribution and emails to the host site have not got a response. Any ideas on how I can do this (locate channel-lining atoms)? Is there a different plugin or stand alone program for this task? Any help is much appreciated.

S. Vaitheeswaran
(Vaithee)