Hey Bill,
Thanx for your answer,
i tried a test with idecomp = 1:
""""""""""""""""""""
gfp:
&cntrl
imin = 1,
maxcyc = 25,
ncyc = 10,
ntb = 1,
ntr = 0,
cut = 10.0,
idecomp=1,
/
&end
Group 1
RES 94
END
""""""""""""""""""""""
But what I get out is:
""""""""""""""""""""""""""""
LOADING THE DECOMP ATOMS AS GROUPS
----- READING GROUP 1; TITLE:
&end
***PROBLEMS WITH GROUPGrou 1 0 0 0 0 0 0 0 0 0 0 0 0 0*******
GRP 1 RES 94 TO 94
Number of atoms in this group = 24
----- READING GROUP 2; TITLE:
rfree: End of file on unit 5
"""""""""""""""""""""""""""""""
Is it possible idecomp does not work with minimization (imin=1)?
Im a absolute newbie, so i´m rather lost here....
cheers
andré
Am 24.06.2011 um 14:24 schrieb Bill Miller III:
> Using "idecomp" sounds like a way to get the answer/energy you want, and
> that is probably the way I would go about it, also.
>
> -Bill
>
> On Fri, Jun 24, 2011 at 3:14 AM, "André C. Stiel" <
> andre.stiel.tuebingen.mpg.de> wrote:
>
>> hi,
>>
>> kind of a simple problem (i hope): i did a minimization using AMBER 11:
>>
>> &cntrl
>> imin = 1,
>> maxcyc = 2500,
>> ncyc = 1000,
>> ntb = 1,
>> ntr = 0,
>> cut = 10.0
>> /
>>
>> In the .out file I get the energy information over the whole protein. What
>> should I do to just get the energies of a single amino acid?
>> Is "idecomp" the way? Mind, I don´t want any fancy stuff, I just want to
>> know how "happy" this particular amino acid is energy wise.
>>
>> Thanx a lot!
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
> --
> Bill Miller III
> Quantum Theory Project,
> University of Florida
> Ph.D. Graduate Student
> 352-392-6715
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jun 25 2011 - 03:30:03 PDT
