Dear Friends,
Please let me know your thoughts on the below given error:
In the absence of -cmap through chamber command in parmed, I got the following error
> chamber -top top_all36_cgenff.rtf -param par_all36_cgenff.prm -psf psfgen_xplor.psf
Creating chamber topology file from PSF psfgen_xplor.psf, RTF files [top_all36_cgenff.rtf], and PAR files [par_all36_cgenff.prm] Using CMAP. GB Radius set mbondi.
Action chamber failed
CharmmError: Could not convert vdW epsilon term to <class 'float'>
input line 13248
input line: *>>> CHARMM22 All-Hydrogen Topology File for 3-methylhistidine <<<
In the presence of -cmap through chamber command in parmed, I got the following error
> chamber -cmap -top top_all36_cgenff.rtf -param par_all36_cgenff.prm -psf psfgen_xplor.psf
Action chamber failed
UnhandledArgumentWarning: -cmap
regards
Balajee
________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Friday, July 14, 2023 2:39 PM
To: Ramachandran, Balajee <rbalajee.bu.edu>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] Conversion of NAMD to Amber
On Fri, Jul 14, 2023, Ramachandran, Balajee via AMBER wrote:
>
>FYI, I have applied this command but it is not working for me. Please
>suggest with the correct commands.
>
>chamber -top <rtf> -param <prm> -psf <psf>
You should use the chamber action inside parmed, not the stand-alone
program. But in any case, to get any help you need to say more than "it
doesn't work" -- we need to know some information about what happened.
....dac
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Received on Fri Jul 14 2023 - 14:00:03 PDT
