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.pilot.msu.edu>
MSU
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Aug 12 2003 - 20:53:00 PDT
