Re: [AMBER] QM/MM produces no error but doesn't run successfully

From: Timothy Giese via AMBER <amber.ambermd.org>
Date: Mon, 12 Aug 2024 15:57:47 +0000

Use "trajout ${i}.nc" rather than "trajout ${i}.mdcrd" in cpptraj. When I follow your instructions, cpptraj warns that the "mdcrd" file extension format is not recognized and it defaults to writing a formatted file rather than a netcdf trajectory file, which is normally used to read/write trajectories.

I don't believe imin=6 existed in AmberTools19. If you are indeed using AmberTools19, then you may need to instead set imin=5.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 12 2024 - 09:30:02 PDT
Custom Search