CHARMM Development Project
Hi

I've been trying to do some production runs using the AXD CHARMM module using the following as the AXD input

AXD iunj 60 dist sele atom PROA 1 N end -
[sele atom PROA 89 C end] events 1000 nbound 601 -
bounds 10.0 -
10.5 -
11.0 -
11.5 -
...
310.0 -

However, I keep getting the following error in the output file

CHARMM> 310.0 -
CHARMM>
SELRPN> 1 atoms have been selected out of 29286
AXD> ATOM A has index 1
AXD> ATOM B has index 32741
AXDINI> NSEL 1 IS LESS THAN 2!!!!

***** LEVEL -1 WARNING FROM *****
***** YOU CANNOT DEFINE A DISTANCE FOR LESS THAN 2 ATOMS
******************************************
BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5


I don't understand why only 1 atom is being selected as I followed the syntax for double atom selection from the atom selection documentation:

Double atom selections

Some commands allow (or require) a double atom selection.

SYNTAX:

command ... SELE first-selection-spec END [ SELE second-selection-spec END ]


Also, the attached 1tit_proa.pdb file only goes up to 1376 atoms, not 29286?

Apologies if this is a very simple error, this is my first time trying to create CHARMM runs.

Thank you

Attached File
1tit_proa_pdb.txt  (17 downloads)
You should see an error message in the output; the square brackets are not part of the syntax

The documentation suggests a single atom selection is used, with an .OR. operator
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