If you just want hydrogen to move, the belly option might be easier.
I'm curious why you are doing it? Minimization is such a
local-energy-surface thing that I have found it a waste of time to try
to fine-tune it.
Bill
On 4/11/16 10:08 AM, Daniel Roe 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
>
>
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Received on Mon Apr 11 2016 - 12:00:03 PDT
