Hi Dan,
But what about the two different restraints? How do I add my other restraints on top?
Example?? - Because this does not work. It only works for one restraint variable.
ntr=1
restraintmask=‘:1-150!.H= :1.O2’,H2’ :2.OP2’
restraint_wt=10.0, 100.0
Thanks,
David
On 4/11/16, 12:08 PM, "Daniel Roe" <daniel.r.roe.gmail.com> wrote:
>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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>> http://lists.ambermd.org/mailman/listinfo/amber
>
>
>
>--
>-------------------------
>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
>(801) 585-6208 (Fax)
>
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Received on Mon Apr 11 2016 - 12:00:04 PDT
