Re: [gmx-users] non-zero total charge for water

JMandumpal wrote: It says, System has non-zero total charge: -2.58e-01. [ molecules ] SOL 258 There's a pattern here. tip5P.itp file --- [ moleculetype ] ; molname nrexcl SOL2

[gmx-users] non-zero total charge for water

Dear Gromacs users, I built .tpr file prior to energy minimisation of box of tip5p water molecule. I received the output like this: calling /lib/cpp... processing topology... Generated 332520 of the 332520 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 33252