[gmx-users] Energy = nan
muta.mestri at gmail.com
Fri Aug 5 03:03:02 CEST 2005
Hi Gmx Users,
I am running MD simulation of DPPC bilayer, but I am encountering a problem
which I never did in the past.
This is how my log file is:
There are 22984 atoms in your xtc output selection
Large VCM(group rest): 0.00311, -0.00620, 0.00498, ekin-cm: 3.63108e+00
Long Range LJ corr. to Epot: -3719.28, Pres: -383.295, Vir: 22315.7
Bond Angle Proper Dih. Ryckaert-Bell. Improper Dih.
5.49461e+04 4.34800e+04 4.16909e+03 7.91665e+03 1.05211e+03
LJ-14 Coulomb-14 LJ (SR) LJ (LR) Disper. corr.
6.90275e+10 1.21581e+04 nan -1.57574e+03 -3.71928e+03
Coulomb (SR) Coulomb (LR) Potential Kinetic En. Total Energy
-2.20505e+05 -1.36673e+05 nan nan nan
Temperature Pressure (bar)
I am not able to understand why LJ(SR) and other terms are nan.
Anyone has suggestions on this??
Thanks in Advance and Best Regards,
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