Re: [gmx-users] Re: Reaction field zero and ions

2013-11-12 Thread Dr. Vitaly Chaban
There are no problems to have ions while using Reaction-Field treatment. Dr. Vitaly V. Chaban On Mon, Nov 11, 2013 at 7:06 PM, Justin Lemkul wrote: > > > On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote: >> >> Hello >> If I did the MD simulation using PME and neutralized with ions,

Re: [gmx-users] Re: Reaction field zero and ions

2013-11-12 Thread Justin Lemkul
On 11/11/13 12:08 PM, Williams Ernesto Miranda Delgado wrote: Hello If I did the MD simulation using PME and neutralized with ions, and I want to rerun this time with reaction field zero, is there any problem if I keep the ions? This is for LIE calculation. I am using AMBER99SB. Why do you th

[gmx-users] Re: Reaction field zero and ions

2013-11-11 Thread Williams Ernesto Miranda Delgado
Hello If I did the MD simulation using PME and neutralized with ions, and I want to rerun this time with reaction field zero, is there any problem if I keep the ions? This is for LIE calculation. I am using AMBER99SB. Thanks Williams -- gmx-users mailing listgmx-users@gromacs.org http://lists