Re: [gmx-users] Point charges?

Hi, Sure, they're evaluated every step, but they don't change from what you used as input, so there's no reason to write them as output. Mark On Tue, Oct 4, 2016 at 8:33 AM Marko S wrote: > Thanks. > So the charges dont get evaluated on every iteration of the molecular >

Re: [gmx-users] Point charges?

Thanks. So the charges dont get evaluated on every iteration of the molecular dynamics simulation? 3. okt. 2016 19.11 je oseba "Justin Lemkul" napisala: > > > On 10/3/16 1:10 PM, Marko S wrote: > >> Hello everyone. Thanks for the software and hopefully for your help on >>

Re: [gmx-users] Point charges?

On 10/3/16 1:10 PM, Marko S wrote: Hello everyone. Thanks for the software and hopefully for your help on advance. I'm a bit confused, since I can't find the answer in the manual. But where are the atom point charges written in which Gromacs output file? I need that data for further analysis

[gmx-users] Point charges?

Hello everyone. Thanks for the software and hopefully for your help on advance. I'm a bit confused, since I can't find the answer in the manual. But where are the atom point charges written in which Gromacs output file? I need that data for further analysis of my system. Thanks! -- Gromacs