Re: [gmx-users] Problems in mdrun - CHARMM27

2012-09-20 Thread Justin Lemkul
On 9/20/12 3:04 PM, Lara Bunte wrote: Hello Could you please take a look on my new pr.mdp file that I created for equilibrating water around lumiflavin. grompp works but I guess there must be something wrong because after grompp I am using mdrun and get this warning: Warning: 1-4 interactio

[gmx-users] Problems in mdrun - CHARMM27

2012-09-20 Thread Lara Bunte
Hello Could you please take a look on my new pr.mdp file that I created for equilibrating water around lumiflavin. grompp works but I guess there must be something wrong because after grompp I am using mdrun and get this warning: Warning: 1-4 interaction between 1 and 5 at distance 2.429 which