Re: [AMBER] PM6-DH+ Parameters for dispersion correction not found

From: David A Case via AMBER <>
Date: Wed, 4 Jan 2023 09:19:41 -0500

On Sun, Jan 01, 2023, James Kress via AMBER wrote:

>Trying to use PM6-DH+ in AMERB22 on Linux for DNA oligomer in NaCl solution. I get this error message:
>SANDER BOMB in subroutine get_c6_req (dh_correction_module)
> Parameters for dispersion correction are not available for this atom.
> Bye bye.

As you can see in the AmberTools/src/sqm/dh_correction_module.F90 file,
dispersion parameters for Na are not available. Of course, the error
message should be more helpful.

You can also see there that this model comes from 2010, and has not been
updated since. You could try a literature search to see if there is
anything more recent is available.


AMBER mailing list
Received on Wed Jan 04 2023 - 06:30:03 PST
Custom Search