Dear All,
I am a postdoc in UNM.
Now I am using the MMPBSA to calculate the entropy.
However, I got this error info after all the *.all.out were generated:
SURFTEN / SURFOFF values are not consistent across *.all.out files.
I did check the SURFTEN/SURFOFF in *.all.out files,
and they are consistent.
snapshot_com.all.out:PB_SURFTEN 0.0072
snapshot_com.all.out:GB_SURFTEN 0.0072
snapshot_lig.all.out:PB_SURFTEN 0.0072
snapshot_lig.all.out:GB_SURFTEN 0.0072
snapshot_rec.all.out:PB_SURFTEN 0.0072
snapshot_rec.all.out:GB_SURFTEN 0.0072
snapshot_com.all.out:PB_SURFOFF 0.00
snapshot_com.all.out:GB_SURFOFF 0.00
snapshot_lig.all.out:PB_SURFOFF 0.00
snapshot_lig.all.out:GB_SURFOFF 0.00
snapshot_rec.all.out:PB_SURFOFF 0.00
snapshot_rec.all.out:GB_SURFOFF 0.00
Do I miss anything?
Any help would be appreciated!
Regards,
Zhihong
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Received on Fri Apr 29 2011 - 09:30:04 PDT
