Hello,
I am trying to set a protein ligand system with one restraint wt on the
protein and another restraint wt on a few atoms of the ligand. As I
understand I have to use the Group input for this purpose.
However I get the following error after checking my minimization output.
LOADING THE CONSTRAINED ATOMS AS GROUPS
5. REFERENCE ATOM COORDINATES
default_name
----- READING GROUP 1; TITLE:
rfree: End of file on unit 5
I am using the following input
Minimize heavy atoms
&cntrl
imin=1,
ntx=1,
irest=0,
maxcyc=10000,
ncyc=1000,
ntpr=100,
ntwx=0,
cut=10.0,
ntr=1,
/
First restraint group
100.0
FIND
N2 * * *
O1 * * *
C6 * * *
H21 * * *
H22 * * *
C5 * * *
HC1 * * *
C2 * * *
HC2 * * *
C3 * * *
HC3 * * *
N1 * * *
C4 * * *
HC4 * * *
SEARCH
RES 327 327
END
Second restraint group
10.0
Find
CA * * *
SEARCH
RES 1 326
END
END
I have gone through the previous archives and it points to an error for the
parser but I am unable to locate it. I have also tried rst restraint
instead of groups but those ended up giving the same error.
For my command line input I have to add a -ref flag with my rst7 file
since I have specified ntr=1.
I would greatly appreciate any help with this!
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 18 2024 - 17:00:02 PDT
