[gmx-users] g_select error

Albert mailmd2011 at gmail.com
Mon Nov 26 17:08:27 CET 2012


  I am going to calculate the number of water molecules within 6 A of 
residue 114 by following command:

g_select -f md.xtc -s npt3.pdb -os size.xvg -select "resid 114 and rdist 
< 0.6"

but it said:

WARNING: masses and atomic (Van der Waals) radii will be determined
          based on residue and atom names. These numbers can deviate
          from the correct mass and radius of the atom type.

selection parser: syntax error
selection parser: invalid selection 'resid 114 and rdist < 0.6'

Program g_select, VERSION 4.5.5
Source code file: trajana.c, line: 1310

Input error or input inconsistency:
selection(s) could not be parsed
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"It Wouldn't Hurt to Wipe Once In a While" (Beavis and Butthead)

More information about the gromacs.org_gmx-users mailing list