Re: [gmx-users] Using newly defined residue to neutralize the system

Thank you very much for the information. On Wed, Jan 18, 2017 at 11:27 PM, Justin Lemkul wrote: > > > On 1/18/17 2:22 PM, Sajeewa Pemasinghe wrote: > >> So it should be monoatomic? Because this ion is a complex ion which has 19 >> atoms. So there would be no way of neutralizing

Re: [gmx-users] Using newly defined residue to neutralize the system

On 1/18/17 2:22 PM, Sajeewa Pemasinghe wrote: So it should be monoatomic? Because this ion is a complex ion which has 19 atoms. So there would be no way of neutralizing with that kind of an ion using genion I guess. Indeed, because genion is only intended for replacing water molecules with

Re: [gmx-users] Using newly defined residue to neutralize the system

So it should be monoatomic? Because this ion is a complex ion which has 19 atoms. So there would be no way of neutralizing with that kind of an ion using genion I guess. Best regards Sajeewa On Wed, Jan 18, 2017 at 9:37 PM, Justin Lemkul wrote: > > > On 1/18/17 3:04 AM,

Re: [gmx-users] Using newly defined residue to neutralize the system

On 1/18/17 3:04 AM, Sajeewa Pemasinghe wrote: Hi all, I have an itp file to a new residue MGH. It is an ion with a (+2) charge. I have included the itp file in the topology file using #include MGH.itp. My question is, will I be able to use this MGH ion to neutralize my system using "gmx

[gmx-users] Using newly defined residue to neutralize the system

Hi all, I have an itp file to a new residue MGH. It is an ion with a (+2) charge. I have included the itp file in the topology file using #include MGH.itp. My question is, will I be able to use this MGH ion to neutralize my system using "gmx genion" without any further modifications to the