Hi
my min_in file is:
minimisation part1 + solvent + ions
&cntrl
imin = 1,
maxcyc = 10000,
ncyc = 5000,
ntb = 1,
ntr = 1,
cut = 10
/
Hold the part2 fixed
500.0
RES 797 9436
END
END
also in the min_out I checked it says:
----- READING GROUP 1; TITLE:
Hold the part2 fixed
GROUP 1 HAS HARMONIC CONSTRAINTS 500.00000
GRP 1 RES 797 TO 9436
Number of atoms in this group = 8640
----- END OF GROUP READ -----
May be I should increase the force cst?
On 30 Jun 2008, at 14:02, Carlos Simmerling wrote:
> we need to see the rest of your mdin file to know why the constraints
> did not work- perhaps you didn't turn on that option?
> also look in the mdout file and make sure it reads this section and
> gives you some info saying it will use it.
>
> On Mon, Jun 30, 2008 at 8:51 AM, Boutheina Kerkeni
> <b.kerkeni.ucl.ac.uk> wrote:
>> Hi Amber users
>>
>> I have performed a minimization on a system composed of two parts
>> and my
>> point was to held fixed part2 by using the group utility/
>> Hold part2 fixed
>> 500.0
>> RES 797 9436
>> END
>> END
>>
>> But after minimization, when I visualised the correspondin pdb i
>> find that
>> all atoms in part2 has moved as well.
>> Is there a more specific way to freeze residues? atoms with Amber?
>> Thanks very much in advance for any help
>> Regards
>> Boutheina
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Received on Wed Jul 02 2008 - 06:07:21 PDT
