Re: [gmx-users] Error during npt equilibration in coarse grained simulation

2013-02-26 Thread Justin Lemkul
On 2/26/13 12:51 AM, Anu Chandran wrote: Sir, I have tried Berendsen barostat for Pcoupl. Still I get the same error. So have a look at the other recommendations on the page I linked. Thermostat instability is just one possibility. We have had numerous reports, just in the last week, o

Re: [gmx-users] Error during npt equilibration in coarse grained simulation

2013-02-25 Thread Anu Chandran
Sir, I have tried Berendsen barostat for Pcoupl. Still I get the same error. Thank you, regards, Anu On Mon, Feb 25, 2013 at 6:58 PM, Justin Lemkul wrote: > > > On 2/25/13 12:16 AM, Anu Chandran wrote: > >> Dear users, >> I am trying to do a coarse grained simulation of an octamer of a 350

Re: [gmx-users] Error during npt equilibration in coarse grained simulation

2013-02-25 Thread Justin Lemkul
On 2/25/13 12:16 AM, Anu Chandran wrote: Dear users, I am trying to do a coarse grained simulation of an octamer of a 350 residue protein in water using gromacs-4.5.3 using martini force field. I got the following error when i started running NPT equilibration "Step 32, time 0.64 (ps) LINCS W

[gmx-users] Error during npt equilibration in coarse grained simulation

2013-02-24 Thread Anu Chandran
Dear users, I am trying to do a coarse grained simulation of an octamer of a 350 residue protein in water using gromacs-4.5.3 using martini force field. I got the following error when i started running NPT equilibration "Step 32, time 0.64 (ps) LINCS WARNING relative constraint deviation after LI