Re: [gmx-users] Constrain boxsize

2013-03-18 Thread Justin Lemkul
On 3/18/13 9:59 PM, Kieu Thu Nguyen wrote: Thank Justin ! I made this rectangular box from merging two cubic boxes. And i carry out equilibrate this box. Do you mean that i should run NVT, and next step run NPT, to keep box shape fixed ? I'm not making any recommendation. You haven't provid

Re: [gmx-users] Constrain boxsize

2013-03-18 Thread Kieu Thu Nguyen
Thank Justin ! I made this rectangular box from merging two cubic boxes. And i carry out equilibrate this box. Do you mean that i should run NVT, and next step run NPT, to keep box shape fixed ? Regards, ~Thu On Tue, Mar 19, 2013 at 3:39 AM, Justin Lemkul wrote: > > > On 3/18/13 1:36 PM, Kieu

Re: [gmx-users] Constrain boxsize

2013-03-18 Thread Justin Lemkul
On 3/18/13 1:36 PM, Kieu Thu Nguyen wrote: Dear All, I want to equilibrate a rectangular box. But after running MD 60 ns, the system become to be a cubic box mostly. I do not want this happens. Can anyone tell me how to constrain the boxsize. In that case, the boxsize has fluctuations but rema