Dear all
I have performed a all atom MD simultation of a proteins of 140 residues for 1000ns.I have used water as solvent for the same and CHARMM36 force field , got negative performance.
I have gone through some online sources where they have mentiontioned that it happens in rare cases but I didn’t get the possible reason behind it.So can anyone help me rgarding this.
Thank you
Devid
What precisely do you mean by negative performance? Usually people report performance in ns/day, and this definitely shouldn’t be negative.
I see, that’s definitely an artifact of calculating this metric, and I don’t know how it’s handled internally in the code. Do you mind sharing the full log file for us to understand what exactly happened?
Hi Devid,
Thanks for reporting this. This is definitely some kind of bug. Would you be able to open an issue at Issues · GROMACS / GROMACS · GitLab, preferably with more information about run settings etc?
