Dear Prof. Roe,..
Thank you, I just upgrade my cpptraj to 13.24.
Thanks.
Regards,
Setyanto Tri Wahyudi
On Wed, Mar 26, 2014 at 9:40 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> On Wed, Mar 26, 2014 at 2:34 AM, Setyanto Md <stwahyudi.md.gmail.com>
> wrote:
>
> >
> > I'd like to know how to update my cpptraj.
> >
>
> Cpptraj is updated as part of AmberTools. To update AmberTools you need to
> re-run configure, say yes to applying any patches, then re-compile like so:
>
> cd $AMBERHOME
> ./configure <your configure flags>
> make install
>
> I got this from tutorial, but this mask was used with ptraj.
> >
> > Would somebody help me how to set up donor and acceptor mask like above ?
> >
>
> As stated in the AmberTools manual, the 'hbond' command in cpptraj is very
> different from that in cpptraj. In cpptraj there is no need to define
> donors and acceptors in separate commands (also note that in cpptraj,
> hydrogen bond donors are defined as bound to hydrogen, which is the
> opposite of ptraj). In the cpptraj 'hbond' command you can specify a single
> mask and potential donors/acceptors will be searched for using F, O, and N
> atoms by default. You can also specify donors and acceptors with the
> 'donormask' and 'acceptormask' keywords. See the manual for full details.
>
> Hope this helps,
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-6208 (Fax)
> _______________________________________________
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>
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Received on Tue Apr 01 2014 - 20:30:03 PDT
