VMD-L Mailing List

From: Gumbart, JC (gumbart_at_physics.gatech.edu)
Date: Tue Aug 03 2021 - 14:22:37 CDT

Hi,

Psfgen 2.0 supports Drude, and we used it recently to build a simple water box. NAMD can use the resulting files just fine, but VMD throws an error loading the PSF. It expects it to be in the EXT format but the file produced by Psfgen is not (no long names or anything that would normally trigger it I guess). We can fix this ourselves in the meantime, but generally, should Psfgen be making Drude PSFs EXT by default? Or is it an issue with VMD’s expectations?

Or am I misunderstanding something?

Thanks!
JC