To restrain everything but hydrogen it's probably easier to use the
'restraintmask'/'ntr'/'restraint_wt' namelist variables (use mask
'!.H='), then add your other restraints on top.
-Dan
On Mon, Apr 11, 2016 at 10:03 AM, Stevens, David Ryan
<drsteve2.illinois.edu> wrote:
> Hi,
>
> I want to use multiple restraints for my system during minimization. I want to restrain everything but the hydrogens as part of my minimization, but I also want to maintain a different set of restraints for a different set of atoms (on top of the hydrogen restraints). Is there a better way to do this?
>
> Upon seeing a reply regarding a similar issue in the archives from 2009, I worked through the GROUP input example in the AMBER9 Manual (Appendix B). I tried doing this, but I couldn’t compose the mask correctly for everything but the hydrogens.
>
> Title one
> 10.0 #force constant
> FIND
> **!.H* <- This is the syntax that I am struggling with
> RES 1 150
> END
> Title two
> 100.0 #force constant
> ATOM 29 30
> END
> Title three
> 100.0 #force constant
> ATOM 30 34
> END
> END
>
> Thank you,
>
> David Stevens
>
>
>
>
>
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Mon Apr 11 2016 - 10:30:03 PDT
