subject:"\[gmx\-users\] SHAKE error"

Re: [gmx-users] SHAKE error

2016-07-22 Thread gozde ergin

No I am using same Gromacs 4.6.5. I run these two simulations again one runs and the other fails with the same .mdp file. > On 22 Jul 2016, at 13:53, Justin Lemkul wrote: > > > > On 7/22/16 7:50 AM, gozde ergin wrote: >> Dear all, >> >> I use md-vv and SHAKE algorithm

Re: [gmx-users] SHAKE error

2016-07-22 Thread Justin Lemkul

On 7/22/16 7:50 AM, gozde ergin wrote: Dear all, I use md-vv and SHAKE algorithm however I face an error which I was not before. Before I had 1-decanol and water system and now I have cis-pionic and water system. I exactly use the same .mdp file just as before however this error comes :

[gmx-users] SHAKE error

2016-07-22 Thread gozde ergin

Dear all, I use md-vv and SHAKE algorithm however I face an error which I was not before. Before I had 1-decanol and water system and now I have cis-pionic and water system. I exactly use the same .mdp file just as before however this error comes : SHAKE is not supported with domain