On 7/1/19 5:46 AM, Apramita Chand wrote:
Dear Gromacs Users,
I'm simulating an ionic liquid with AMBER 99sb-ildn ff in GROMACS 5.1.4
package. With charges +1 and -1 on the cation and anion respectively, the
system is neutral and the minimization is okay. But on scaling the charges
by 0.8, the total charge shows to be above 6000, for a system of 2000
particles each of cation and anion.
Additionally, there are some errors that say :
"atom O1 (Res MOL) has mass 0 (state A) / 0 (state B)"

What could be the issue?

Sounds like your topology is totally broken in some way. Note that scaling charges such that you have a fractional total charge on any molecule is unphysical.

-Justin

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Justin A. Lemkul, Ph.D.
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