[gmx-users] mail about g_select tool
scvsankar_agr at yahoo.com
Fri May 8 13:02:07 CEST 2015
Dear Justin thank you for your reply I wish to peculiarly select SOL molecules within 0.7 nm from the surface of CNT to find dipole moment fluctuation of those molecules . here i wish to choose g_select tool to get output index (-on) file the i wish to use the same output file as input for dipole fluctuation.
but when I select using the following command
./g_select_d -f svstriallatestnew.trr -s svstriallatestnew.tpr -sf selection.dat -on CNTwaterindex.ndx i got the following error
selection parser: invalid selection 'resname SOL and within 0.7 of group "CNT"'
Source code file: /root/gromacs-4.6.1/src/gmxlib/trajana/trajana.c, line: 1321
Input error or input inconsistency:
selection(s) could not be parsed
My selection.dat file contains the following Lineresname SOL and within 0.7 of group "CNT"
What is the problem ? Where I committed Mistake ? any correction of the selection.dat is required.
Thanks in Advance
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