Re: [gmx-users] Help with nitrile group in complx protein-ligand md

2009-05-20 Thread Justin A. Lemkul
Jocley Araujo wrote: Hello I had a problem with mdrun while trying to run trajectories for protein ligand complexes. I`ve already done successful calculations with 60 complexes, unfortunately 4 complexes gave the following error. The entire output is too big to copy, so I have only copied th

Re: [gmx-users] Help with nitrile group in complx protein-ligand md

2009-05-20 Thread David van der Spoel
Jocley Araujo wrote: Hello I had a problem with mdrun while trying to run trajectories for protein ligand complexes. I`ve already done successful calculations with 60 complexes, unfortunately 4 complexes gave the following error. The entire output is too big to copy, so I have only copied the

[gmx-users] Help with nitrile group in complx protein-ligand md

2009-05-20 Thread Jocley Araujo
Hello I had a problem with mdrun while trying to run trajectories for protein ligand complexes. I`ve already done successful calculations with 60 complexes, unfortunately 4 complexes gave the following error. The entire output is too big to copy, so I have only copied the error part. But lots of nu