Re: [gmx-users] potential energy NaN and strange dependence on cut-offs

Manik Mayur wrote: 2009/9/8 Mark Abraham > Jennifer Williams wrote: Hi users, I am running a very simple simulation of methane inside a pore (v.much like a carbon nanotube but in my case the tube is supposed to represent sil

Re: [gmx-users] potential energy NaN and strange dependence on cut-offs

2009/9/8 Mark Abraham > Jennifer Williams wrote: > >> Hi users, >> >> I am running a very simple simulation of methane inside a pore (v.much >> like a carbon nanotube but in my case the tube is supposed to represent >> silica.) I keep this tube frozen. >> >> I start with an energy minimisation-ho

Re: [gmx-users] potential energy NaN and strange dependence on cut-offs

Jennifer Williams wrote: Hi users, I am running a very simple simulation of methane inside a pore (v.much like a carbon nanotube but in my case the tube is supposed to represent silica.) I keep this tube frozen. I start with an energy minimisation-however this runs to completion almost inst

[gmx-users] potential energy NaN and strange dependence on cut-offs

Hi users, I am running a very simple simulation of methane inside a pore (v.much like a carbon nanotube but in my case the tube is supposed to represent silica.) I keep this tube frozen. I start with an energy minimisation-however this runs to completion almost instantly and I keep get Na