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