[gmx-users] error in index file

abhisek Mondal abhisek.mndl at gmail.com
Tue Apr 3 11:20:29 CEST 2018


I'm just having some issue creating index file for umbrella sampling.

I have a ligand:
Group    20 (NAP) has    73 elements

Now when I run following command:
gmx make_ndx -f npt.gro

and try to add NAP for index.ndx, only 6 elements were being added.

I don't understand the problem here.

NAP is clearly showing is of 73 elements, but how come it is showing me 6
elements when added to index file ?

Please help me out here.


Abhisek Mondal

*Senior Research Fellow*

*Structural Biology and Bioinformatics Division*
*CSIR-Indian Institute of Chemical Biology*

*Kolkata 700032*


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