subject:"\[gmx\-users\] Multiple LINCS Warnings in NVT Equillibration"

Re: [gmx-users] Multiple LINCS Warnings in NVT Equillibration

2013-07-09 Thread Justin Lemkul

On 7/9/13 10:22 AM, ashish24294 wrote: I am simulating one urea molecule in water and am struggling with it nvt.log *The .mdp for energy minimization is* ; minim.mdp - used as input into grompp to generate em.tpr ; Parameters describ

Re: [gmx-users] Multiple LINCS Warnings in NVT Equillibration

2013-07-09 Thread Matthew Zwier

Try using -DFLEXIBLE in your minimization prior to running NVT. MZ On Tue, Jul 9, 2013 at 10:22 AM, ashish24294 wrote: > I am simulating one urea molecule in water and am struggling with it > nvt.log > > > > > *The .mdp for energy minimi

[gmx-users] Multiple LINCS Warnings in NVT Equillibration

2013-07-09 Thread ashish24294

I am simulating one urea molecule in water and am struggling with it nvt.log *The .mdp for energy minimization is* ; minim.mdp - used as input into grompp to generate em.tpr ; Parameters describing what to do, when to stop and what to