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selection of 2 atoms error:SELRPN 1 atoms have been selected
#37980 07/15/20 02:24 PM
Joined: Jun 2020
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cm14sjm Offline OP
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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 Files
1tit_proa_pdb.txt (103.47 KB, 23 downloads)
SHA1: f5bdc235e4e0b99041d07f02dba3614c21b27347
Re: selection of 2 atoms error:SELRPN 1 atoms have been selected
cm14sjm #37981 07/15/20 03:43 PM
Joined: Sep 2003
Posts: 8,505
rmv Online Content
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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


Rick Venable
computational chemist


Moderated by  lennart, rmv 

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