namd2 run error

From: Moumita Maiti (m.moumita_at_gmail.com)
Date: Mon Feb 26 2007 - 07:14:20 CST

• Next message: Peter Freddolino: "Re: uses of patches for changing the protonation states of residues"
• Previous message: Marcos Sotomayor: "Re: Varying Force Simulations"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear all,

                   I am getting the following error when I run the conf file
with namd2.

Warning: Bad global exclusion count, possible error!
Warning: Increasing cutoff during minimization may avoid this.
PRESSURE: 0 nan nan nan nan nan nan nan nan nan
GPRESSURE: 0 nan nan nan nan nan nan nan nan nan
ETITLE: TS BOND ANGLE DIHED
IMPRP ELECT VDW BOUNDARY
MISC KINETIC TOTAL TEMP
TOTAL2 TOTAL3 TEMPAVG PRESSURE
GPRESSURE VOLUME PRESSAVG GPRESSAVG

ENERGY: 0 3267924.0627 99999999.9999 99999999.9999
0.2562
6509.6877 99999999.9999 0.0000 0.0000 0.0000
99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000
99999999.9999 99999999.9999 862576.0000 99999999.9999 99999999.9999

The run hangs after this. Please let me know what do two warnings mean? What
do I need to change? I do not use any cutoff for minimization. Is this same
cut off mentioned in force-field? What is global exclusion count?

Thanks in advance.
Regards,
moumita

• Next message: Peter Freddolino: "Re: uses of patches for changing the protonation states of residues"
• Previous message: Marcos Sotomayor: "Re: Varying Force Simulations"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:44:25 CST