Hi, I have been performing NPT simulations with CNT, Protein and water. However, when I freeze the CNT, the system crashes with segmentation fault.
If I use position restraints, the temperature of the system is lower than what it is expected to be. I am using sd coupling. If I couple the protein, CNT and SOL separately, the temperature of the peptide is lower than 300K (~395K) while the temperature of the CNT is 157K. The target temperature is 300K in all cases. Can any please explain why such discrepancies are occurring? -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
