[gmx-users] Why do g_trjconv and g_select give different results for the same cut-off

Apramita Chand apramita.chand at gmail.com
Tue Jun 12 11:48:16 CEST 2018

Dear All,

When I use g_select,on giving the command,
g_select -select ' resname UREA and within 0.45 of group Backbone' -f
100nc_entire.xtc -s md.tpr -os size_within0.45_urea_backbone.xvg -oi
index_within0.45_urea_backbone.dat -oc cfrac_urea_within0.45_backbone.xvg
-seltype mol_com

 it gives me an average of 9-10 solute molecules around reference protein.

 But when I use g_trjorder , I get 20-23 molecules on an average for the
same cut-off of 0.45nm.

Any reason why this might be happening?

Yours sincerely,
Apramita Chand

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