AMBER Archive (2003)

Subject: AMBER: constant energy simulation

From: Lishan Yao (yaolisha_at_pilot.msu.edu)
Date: Tue Aug 12 2003 - 14:38:49 CDT

Hi:
   I use amber7 to do MD constant energy simulation for a diatomic
molecule. But I get something wrong here:

NSTEP = 900 TIME(PS) = 0.180 TEMP(K) = 762.95 PRESS = 0.0
 Etot = 0.7609 EKtot = 0.7581 EPtot =
0.0029
 BOND = 0.0029 ANGLE = 0.0000 DIHED =
0.0000
 1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
0.0000
 EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT =
0.0000

------------------------------------------------------------------------------

     %CENMAS-F-INERTIA_TENSOR, determinant is zero ... stop

Can some one tell me what this tensor is and why the program is stopped?
 
Thanks.

Best,
Lishan 

-- 
Lishan Yao <yaolisha_at_pilot.msu.edu>
MSU

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu