FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891

[shradheyagupta]

FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891

My ligand have lone pairs. I set the "lonepairs on" in the .conf file and it run smooth however sometimes it give the above error. But when I restart the calculations from start it disappears.

[fhh2626]

This is because NAMD does not support lone pairs well. You can use the Amber force field to circumvent this issue.

[shradheyagupta]

I have prepared files with CHARMM-GUI. Will CHARMM force field not work well with lone pairs?

[fhh2626]

CHARMM force filed introduces lone pairs for halozone bonds recently. However, this new feature has not been supported by the GPU version of NAMD.