Re: [gmx-users] Parrinello-Rahman and Pairtype1 causing pressure instabilities

2020-03-27 Thread Wesley Michaels
! If you need any other files or information, please let me know. -Wes On Tue, Mar 24, 2020 at 3:44 AM Justin Lemkul wrote: > > > On 3/24/20 3:09 AM, Wesley Michaels wrote: > > Hi, > > > > Thanks for your reply! I built the topology with my own script, as > opposed &

Re: [gmx-users] Parrinello-Rahman and Pairtype1 causing pressure instabilities

2020-03-24 Thread Wesley Michaels
23, 2020 at 3:54 AM Alessandra Villa < alessandra.villa.bio...@gmail.com> wrote: > Hi > > On Sat, Mar 21, 2020 at 3:20 AM Wesley Michaels > wrote: > > > Hello, > > > > I hope this message finds you well! I'm running a pretty simple > simulation > > of

[gmx-users] Parrinello-Rahman and Pairtype1 causing pressure instabilities

2020-03-20 Thread Wesley Michaels
Hello, I hope this message finds you well! I'm running a pretty simple simulation of a polyethylene melt (N = 100, 50 chains in the simulation, T = 500K, P = 1atm, NPT ensemble, dt = 1 fs, OPLS-AA FF). My simulations are exhibiting large, unstable volume fluctuations when I use the combination of