[gmx-users] not integer charge

 Hi all, I have not integer charge in my system (-0.11). I want to neutralize this charge by adding Na+. but I don't know how do this. I have an amino acid only in a box . adding one Na+ is wrong. because in pr step, system gives error and wrote odb file for each step. please guide me.  tnx --

[gmx-users] (no subject)

  Dear Justin  first ,I get error on atom  number . after change emtol to 10 , I get same error on atom number . what' your idea? how to solve it? I use this file for PR step , but I get this error:  A charge group moved too far between two domain decomposition your system mig

[gmx-users] Re: system not equilibrated

 > > > Hi all, > I ran energy minimization (em) step, (protein-CNT in water) by these > conditions: > title        = Minimization > integrator    = steep > emtol        = 1000.0 > emstep      = 0.01 > nsteps        = 15 > energygrps    = Protein CNT >   nstlist        = 1 > ns_typ