Re: [gmx-users] mdp file for 370 K MD based on Justin's tutorial

On 5/22/17 6:47 AM, ZHANG Cheng wrote: Dear Joao, Sorry, I forgot. Thank you for reminding me. Is that all right now? Is that true that NVT needs to change two lines, while NPT and production run only need to change one line? Yes. -Justin Yours sincerely Cheng 1) In the NVT: ref_t =

Re: [gmx-users] mdp file for 370 K MD based on Justin's tutorial

Dear Joao, Sorry, I forgot. Thank you for reminding me. Is that all right now? Is that true that NVT needs to change two lines, while NPT and production run only need to change one line? Yours sincerely Cheng 1) In the NVT: ref_t = 370 370 ; reference temperature, one for each

Re: [gmx-users] mdp file for 370 K MD based on Justin's tutorial

You haven't adjusted the temperature on the production mdp file, it's still 300 K. J On Mon, May 22, 2017 at 12:37 PM, ZHANG Cheng <272699...@qq.com> wrote: > Dear Gromacs, > I am performing 370 K MD based on Justin's tutorial. > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ >

[gmx-users] mdp file for 370 K MD based on Justin's tutorial

Dear Gromacs, I am performing 370 K MD based on Justin's tutorial. http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html After "Step Five: Energy Minimization", I need to do NVT, NPT and a production run. I think I need to change 300 K to 370 K in three