Dear GMX users,
I am studying adsorption of polymers on a surface. I want to enforce all
polymers to be adsorbed, so I increase 10 times of the LJ interaction
between polymers and the surface, then I got segmentation fault. Without
increasing, the program ran fine (some polymers are not adsorbed).
I have attached the log file at the end. From the log file, the second
last step shows everything is fine, but the KE suddenly increases a lot
in the last step. My question is why the KE increases so much if there
is no bad contact in the second last step. Could someone shine a light
on it? Thank you very much!
Step Time Lambda
55715 111.43001 0.00000
Energies (kJ/mol)
Bond Angle G96Angle Ryckaert-Bell.
LJ-14
1.02536e+04 3.21677e+03 2.50169e+04 7.22574e+03 2.65433e
+02
Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic
En.
3.13204e+00 -3.84609e+04 0.00000e+00 7.52075e+03 2.04250e
+04
Total Energy Temperature Pressure (bar)
2.79458e+04 3.26040e+02 7.59950e-02
Step Time Lambda
55716 111.43201 0.00000
Energies (kJ/mol)
Bond Angle G96Angle Ryckaert-Bell.
LJ-14
1.02167e+04 3.21698e+03 2.50005e+04 7.23403e+03 2.64875e
+02
Coulomb-14 LJ (SR) Coulomb (SR) Potential Kinetic
En.
3.12067e+00 -3.84684e+04 0.00000e+00 7.46781e+03 1.46039e
+13
Total Energy Temperature Pressure (bar)
1.46039e+13 2.33119e+11 3.81713e+08
All the best!
Dongsheng
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