Hi
you don't need to explicitly specify donor and acceptor anymore.
Please read this hbond tutorial:
http://www.amber.utah.edu/AMBER-workshop/London-2015/Hbond/
Hai
On Fri, Jun 24, 2016 at 7:35 AM, chemjxn <chemjxn.126.com> wrote:
> Dear Sir/Madam:
>
> I apply MD simulation to investigate fXa which is a protein-ligand
> complex. I got the result file. When analyzing the results, I have some
> problems. I want to use AMBER14 program do hydrogen bonding analysis, but
> there exist some error, as shown in the following:
>
> Error: 'donor' is deprecated.
>
> Hydrogen bond acceptors and donors are defined within the 'hbond'
> action.
>
> Error: Unrecognized character in expression: :
>
> 'donor mask :GLN.OE1': Invalid command or expression.
>
> 1 errors encountered reading input.
> command: cpptraj complex.top < analyse_hbond.ptraj > analyse_hbond.out. I
> use the ptraj script named analyse_hbond.ptraj (see appendix). I hope for
> an early answer to my question. Thank you!
>
> Sincerely,
>
> Liyan
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Received on Fri Jun 24 2016 - 08:00:03 PDT
