Re: [gmx-users] How to increase the ratio of cell size to constrain length per error message

2012-04-25 Thread Mark Abraham
On 25/04/2012 6:28 AM, PAVAN PAYGHAN wrote: Dear Gromacs Users, I am using gromacs version is 4.5.3.and running my jobs on single node with 8 cores. I have two different systems which contain about 425000 atoms (protein + Lipid +SOL) one with bound ligand and another one unbound

[gmx-users] How to increase the ratio of cell size to constrain length per error message

2012-04-24 Thread PAVAN PAYGHAN
Dear Gromacs Users, I am using gromacs version is 4.5.3. and running my jobs on single node with 8 cores. I have two different systems which contain about 425000 atoms (protein + Lipid +SOL) one with bound ligand and another one unbound protein. I have successfully reached up to NPT