AMBER Archive (2009)

Subject: [AMBER] SANDER BOMB in subroutine nonbond_list

From: Siddharth Rastogi (siddharthrastogi08_at_gmail.com)
Date: Tue Jun 23 2009 - 11:39:58 CDT

Dear AMBER users,

I am simulating a protein of interest with the explicit solvation
(containing about 1200 Aminoacid residues and 53000 water molecules)
using the AMBER 10 version.
I made the top and crd file with no problem, but when I started the
minimization I got an error message like as follows:

* * NB pairs 91990767 exceeds capacity ( 2062076) 0 *
*SIZE OF NONBOND LIST = 21013056 *
*SANDER BOMB in subroutine nonbond_list *
*Non bond list overflow! *
*check MAXPR in locmem.f *

My input file looks like:

# minimization with restarints
 &cntrl
maxcyc=20000, imin=1, ntr=1, restraint_wt=100,
restraintmask=':1-489_at_CA,C,O,N',
ncyc=10000, cut=12.0,ntpr=1000, drms=0.001
 /
eof

I have checked the archive to get some idea, but still I am struggling in
fixing the problem.
Can anybody please point out where I am going wrong and how to fix it ?
Your valuable suggestions will be highly appreciated.

Thanks 

-- 
Siddharth Rastogi
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