MMPBSA calculation using CAFE plugin vmd

From: Nancy Singh (
Date: Tue Sep 14 2021 - 06:27:32 CDT

I did MMPBSA calculation using cafe plugin from VMD. I run the calculations
for my 20ns trajectory file. Problem is it's taking a long time like almost
5 days for one calculation. Is there another way to make calculations
faster? I run the calculation on NAMD 2.14 linux multicore. When I tried
to run it with CUDA I got the error "Pair interaction calculation is not
supported in CUDA version".
Is there any way that I can run it on CUDA version? Any input on this will
be really helpful.

Thank you


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