On Fri, Mar 08, 2019, Rinsha Chk wrote:
>I am doing MMPBSA.py calculation using Amber16 and AmberTools 16. Each time
>I encountered the following error :
>
>
>VDWAALS = -nan EEL = -nan EGB = nan
> 1-4 VDW = 1535.5730 1-4 EEL = 14130.9250 RESTRAINT =
>0.0000
> ESURF = 0.0000
>
>Processing frame 8
> eff.c(2717) enb14 --> 1526.827
> eff.c(2718) eel14 --> 14098.639
> eff.c(2776) enb --> -nan
> eff.c(2777) eel --> -nan
>
Do the earlier frames look OK? It looks like you have atoms on top of
each other in frame 8. Use the "check" command in cpptraj to get more
information. What happens in you skip frame 8?
....dac
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Received on Fri Mar 08 2019 - 06:30:04 PST
