[gmx-users] Switching off electorstaic

atanu das samrucu at yahoo.co.in
Sun Oct 8 04:43:21 CEST 2017

I am intending to run a simulation of a protein in 100 nM NaCl solution by turning off protein's electrostatic interactions, but keeping the LJ alive, so that water and salt behave as usual and the protein only behaves as a hydrophobic polymer chain. The most obvious way that I could think of is editing the topol.top file and setting the partial charges of all the protein atoms to be zero. However, I am slightly skeptical about using such a crude method. Is there any better way to turn off the electrostatics of the protein only?

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