excluding ions based on mass

From: Olya Kravchenko (ovkrav_at_gmail.com)
Date: Wed Oct 04 2017 - 14:38:44 CDT

Hi all,

I want to use mass as condition to push ions away from my tagged ion during
PMF calculations. Would this be correct if I specify the mass the following

if { [getmass] != 22.9898 || [getmass] != 35.4500 } {
      dropatom ; #exclude SOD and CLA

I.e. if I were to use mass exactly as indicated in psf file, will namd
recognize these ions?

I am asking because in one of the tutorials the mass is specified this way:

[getmass] < 35 || [getmass] > 40

i.e. without equating it to precise numbers.


(in the concentrateIonsBrief.tcl script)

Thanks in advance!!

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