Closed xiki-tempula closed 1 year ago
Hi, I'll have a look at it tomorrow morning! I hope it will be nothing serious ;)
I'm out at the pub but I was curious and spent a couple of minutes in the file, just two quick comments, also as a reference for "tomorrow morning me":
maybe the fact that a detailed output of all the TI energies components was requested somehow broke the parser, as there aren't tests for that option (and I haven't tested it)
it seems that you are making disappear some atoms, but I see that the unperturbed charge for the TIregion2 is 10, while is around 0 for region1, as far as I understand it is better to equalize the disappearing/appearing charges with proper appearing/disappearing of counterions
@DrDomenicoMarson There is the output for another window as well, which seems to be working fine. mdnvt_prod_1.out.zip
@xiki-tempula @pablo-arantes I tried on the current git version of alchemlyb and it all seems fine, with both files.
This is the same problem as the one that was recently addressed (#272)!
I can confirm that this is solved. Thanks @DrDomenicoMarson .
Hi @xiki-tempula,
Thank you so much for the help. It's working now. :-)
Thank you.
Best,
Pablo
@pablo-arantes reported an issue where the current amber parser cannot read the energy output file. @DrDomenicoMarson many thanks for your contribution to the amber parser. I wonder if you have any thoughts on why this file cannot be parsed. Thank you.
mdnvt_prod_8.out.zip