[gmx-users] simulations of ice beginning to spin

Hello, I am simulating two kinds of ice: ice Ih and ice Ic (cubic ice). Both simulations seem to have developed some rotation spontaneously and I'd like to know if I can control that somehow. I'm also simulating one in a triclinic box but the output gro file appears cubic. I'm not sure if I sho

Re: [gmx-users] simulations of ice beginning to spin

Hello, I'm sorry to submit a query twice, but I have not received a reply since last week. The original message is below. As the subject line states, my simulations are developing a rotation that I cannot explain. I was wondering if the box size could be an issue, so I redid both simulations in

Re: [gmx-users] simulations of ice beginning to spin

Hello Nathan, Did you set comm-mode and nstcomm in your mdp file? Best, Eric On Thu, Aug 20, 2015 at 3:37 PM, Nathan K Houtz wrote: > Hello, > > I'm sorry to submit a query twice, but I have not received a reply since > last week. The origina

Re: [gmx-users] simulations of ice beginning to spin

l getting very nearly the same results. Does anything else come to mind? Thanks for your help, Nathan Houtz - Original Message - From: "Eric Smoll" To: gmx-us...@gromacs.org Sent: Thursday, August 20, 2015 5:53:18 PM Subject: Re: [gmx-users] simulations of ice beginning to sp

Re: [gmx-users] simulations of ice beginning to spin

it and redid > the simulations and I'm still getting very nearly the same results. Does > anything else come to mind? > > Thanks for your help, > Nathan Houtz > > - Original Message - > From: "Eric Smoll" > To: gmx-us...@gromacs.org > Sen

Re: [gmx-users] simulations of ice beginning to spin

- Original Message - From: "Vitaly V. Chaban" To: "gmx-users" Sent: Sunday, August 23, 2015 10:36:12 AM Subject: Re: [gmx-users] simulations of ice beginning to spin I suggest you to make a movie... Maybe, indeed, something is wrong with triclinic box definition (?)

Re: [gmx-users] simulations of ice beginning to spin

, but do I need anything in my input file? > > Thanks, > Nathan > > - Original Message - > From: "Vitaly V. Chaban" > To: "gmx-users" > Sent: Sunday, August 23, 2015 10:36:12 AM > Subject: Re: [gmx-users] simulations of ice beginning to spin > &

Re: [gmx-users] simulations of ice beginning to spin

athan - Original Message - From: "Vitaly V. Chaban" To: "gmx-users" Sent: Sunday, August 23, 2015 10:36:12 AM Subject: Re: [gmx-users] simulations of ice beginning to spin I suggest you to make a movie... Maybe, indeed, something is wrong with triclinic box definition (?) Th