[gmx-users] select waters in CNT

zhongjin zhongjin1000 at yahoo.com.cn
Tue Oct 12 09:57:58 CEST 2010

Hi all,
   I want to select waters in CNT using g_select.
   g_select -f md.xtc -s md.tpr -sf selection.dat  -os -oc -oi -om  -selrpos whole_mol_com -seltype whole_mol_com
   selection.dat contains:resname SOL and ((x-1)^2+(y-1)^2<= 1) and (z >=-0.7037 and z <= 0.6833 ). and an error occure,Reading file md.tpr, VERSION 4.5.1 (single precision)
Reading file md.tpr, VERSION 4.5.1 (single precision)
selection parser: expressions not supported within range parameters
selection parser: error in keyword selection initialization
selection parser: invalid selection 'resname SOL and ((x-1)^2+(y-1)^2<= 1) and (z >=-0.7037 and z <= 0.6833 )'

Program g_select, VERSION 4.5.1
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

"BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff)

 If I chang selection.dat to  resname SOL and (x^2+y^2<= 0.1644 ) and (z >=-0.7037 and z <= 0.6833 ).It is OK.
Zhongjin He


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