AMBER Archive (2006)

Subject: Re: AMBER: MM_PBSA: “Found unknown atflag DELPHI”

From: Scott Pendley (scott.pendley_at_gmail.com)
Date: Wed Apr 26 2006 - 17:54:53 CDT

Haixiao,

could you post your mm_pbsa input script and state which version of amber
you are using?

Scott

On 4/24/06, haixiao jin <jinhx952_at_gmail.com> wrote:
>
> The system contains protein, ATP, MG.
>
> I want to calculate the binding energy between ATP and protein.
>
> 1. com.pdb (protein, ATP, two MG)
>
> receptor.pdb (protein, two MG)
>
> ATP.pdb (ATP)
>
> The parameter of ATP was added in xleap
>
> 2. dephi.crg file revised.
>
> The charge of C terminal and N –terminal residue was changed
>
> The charge of ATP was addedl
>
> 3. atmtypenumber file revised
>
> the atom type of atom in ATP was added according to the atom type of atom
> in GTP
>
>
>
> to get out snapshot of trajectory has run well, without any error message,
> but calculated the binding energy could not run, with this message : "Found
> unknown atflag DELPHI". Why?
>
> What do I do next? Thank you for help in advance!
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu