Acetic acid simulation problem

[jpotoff]

GCMC simulations of acetic acid produce zero accepted molecule swap moves. Running version 1.7.

[msoroush]

Would you please attache your acetic acid simulation files (*.pdb, *.psf, parameter and input file)?

[jpotoff]

PSF, PDB, parameter and in.dat files attached.

input_files.zip

[msoroush]

Looking at *.psf files I noticed that the net charge is not zero, it is +0.12. That might be the issue. Would you please fix the psf file and try to run your simulation again?

[jpotoff]

Good catch on the PSF file. Rebuilt it correctly and the problem remains.

BTW, we need to add error checking to the code to flag molecules that have a net charge that is not equal to zero.

[LSchwiebert]

We should add a check in the code that loads the psf file to make sure that the net charge is zero. If it is not zero, we should generate an error or warning message as appropriate, while allowing for some tolerance. For instance, a charge greater +/- 1x10^-7 should generate a warning or error message.

[LSchwiebert]

Can you please upload the corrected input files that still exhibit the problem?

[jpotoff]

Revised PSF files are attached. Parameter, topology and in.dat files are also included.
input_files2.zip

[msoroush]

There was an issue with calculating correction term of electrostatic for branch molecules. The fix has been committed to master, ewald, openMP and openMP-cache-noncache branches. Would you please download the new code and try to run your simulation?

[YounesN]

The bug is fixed and pushed as Version 1.71.