BFEE2
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fhh2626
binding free energy estimator 2
HelloProfessor, What I am trying to do is separate a small DNA fragment from the binding pocket of a protein and plot the free energy path. Should I use BFEE...
I have encountered interruptions during NAMD alchemical route binding energy calculations due to power failures, causing the job to stop. I am exploring the possibility of utilizing BFEE2 to generate...
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...
Dar, I'm try use it as an python module to use it into jupyter notebook or scripts, please can given me any example to do it? Geo.
Dear, I am experiencing an error, which I think is simple to fix. What happens is that when you balance your system independently, and use the reset files to prepare...
 Running post-treatment reported a error mentioned above.
I'm trying to run geometric route, and it recommends doing a layering, but I don't know how to do this, is there any basis for this? Geo.
Hi, i'm getting following error in step 007: I'm using NAMD (3.0a6/2.14), and when running 007.1 step of equilibration I'm getting it error: FATAL ERROR: CudaTileListKernel::buildTileLists, maximum shared memory allocation...
colvars: Error: no valid components were provided for this collective variable. FATAL ERROR: Error in the collective variables module (see above for details) [Partition 0][Node 0] End of program
Dear Dr Fu, Does BFEE support alchemical calculations of ligands with a nonzero net charge? I read that having a charge perturbation can lead to artifacts which require correction terms....
