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

2015-08-24 Thread Vitaly V. Chaban
I need anything in my input file? Thanks, Nathan - Original Message - From: Vitaly V. Chaban vvcha...@gmail.com To: gmx-users gmx-us...@gromacs.org Sent: Sunday, August 23, 2015 10:36:12 AM Subject: Re: [gmx-users] simulations of ice beginning to spin I suggest you to make

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

2015-08-24 Thread Justin Lemkul
- Original Message - From: Vitaly V. Chaban vvcha...@gmail.com To: gmx-users gmx-us...@gromacs.org 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

2015-08-24 Thread Nathan K Houtz
- Original Message - From: Vitaly V. Chaban vvcha...@gmail.com To: gmx-users gmx-us...@gromacs.org 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

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

2015-08-23 Thread Vitaly V. Chaban
] simulations of ice beginning to spin Hello Nathan, Did you set comm-mode and nstcomm http://manual.gromacs.org/online/mdp_opt.html#run in your mdp file? Best, Eric On Thu, Aug 20, 2015 at 3:37 PM, Nathan K Houtz nho...@purdue.edu wrote: Hello, I'm sorry to submit a query twice, but I have

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

2015-08-21 Thread Nathan K Houtz
results. Does anything else come to mind? Thanks for your help, Nathan Houtz - Original Message - From: Eric Smoll ericsm...@gmail.com To: gmx-us...@gromacs.org Sent: Thursday, August 20, 2015 5:53:18 PM Subject: Re: [gmx-users] simulations of ice beginning to spin Hello Nathan, Did you

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

2015-08-20 Thread Nathan K Houtz
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

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

2015-08-20 Thread Eric Smoll
Hello Nathan, Did you set comm-mode and nstcomm http://manual.gromacs.org/online/mdp_opt.html#run in your mdp file? Best, Eric On Thu, Aug 20, 2015 at 3:37 PM, Nathan K Houtz nho...@purdue.edu wrote: Hello, I'm sorry to submit a query twice, but I have not received a reply since last week.