Hi Justin,<br><br>I tried "unconstrained_start = yes". It did not work.<br>I freeze CNT, CMT groups rather than constraints.<br><br>To try from scratch, I deleted all the groups apart from CNT and CMT, then solvated the box with water.<br>
I ran a short simulation for 5000 steps, it runs fine. But when I tried to resubmit the simulation from the confout.gro generated by GROMACS at the end of the 5000 step simulation, the simulation crashes.<br><br>Below are the energies from the log file for 5000th step in the first simulation and first step in the second simulation<br>
<br>Step Time Lambda<br> 5000 10.00000 0.00000<br><br> Energies (kJ/mol)<br> Bond LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.<br> 1.22013e+02 1.14904e+05 -1.22580e+03 -7.15625e+05 -1.80614e+04<br>
Potential Kinetic En. Total Energy Temperature Pressure (bar)<br> -6.19887e+05 1.01181e+05 -5.18706e+05 2.98975e+02 4.13525e+01<br><br>The below is the energy as soon as the simulation starts.<br>
<br>Energies (kJ/mol)<br> Bond LJ (SR) Disper. corr. Coulomb (SR) Coul. recip.<br> 1.48991e+02 -1.09357e+34 -1.22580e+03 -7.15625e+05 -1.80568e+04<br> Potential Kinetic En. Total Energy Temperature Pressure (bar)<br>
-1.09357e+34 inf inf inf inf<br><br>The only thing I changed is to use the final configuration from the first simulation.<br><br>Can anyone guess the reason for such weird behavior ??<br>
<br>Thanks<br>Rajesh<br>