Daniel Guion

Issue when residue numbers > 999

1

I see this error when processing pdb files with residue numbers into the thousands, which shifts over column placement starting at the residue number: Input: ``` ATOM 16105 N GLN...

OpenEye dependencies are a barrier to using perses

3

``` LICENSE: Could not open license file "oe_license.txt" in local directory LICENSE: N.B. OE_LICENSE environment variable is not set LICENSE: N.B. OE_DIR environment variable is not set LICENSE: No product...

Issue with NAMD IDWS fep?

3

Hello, Thank you for creating this. I tried to run with my_idws.fep file from NAMD. I usually use parsefep but I was looking to give alchemlyb a try. I run...