Re: [gmx-users] crashed simulation: simulation of docked proteins in spc water crashes with LINCS warning

2011-02-10 Thread Mark Abraham
On 11/02/2011 3:47 PM, Sanjay Kumar Upadhyay wrote: Dear gmx-users I am experiencing some problems running a protein-protein docked structures in water(GROMOS43a1/SPC)with gmx-4.0.4 using 8 CPUs. I have 20 docked (protein-protein) structures of one common protein with two different homologous p

[gmx-users] crashed simulation: simulation of docked proteins in spc water crashes with LINCS warning

2011-02-10 Thread Sanjay Kumar Upadhyay
Dear gmx-users I am experiencing some problems running a protein-protein docked structures in water(GROMOS43a1/SPC)with gmx-4.0.4 using 8 CPUs. I have 20 docked (protein-protein) structures of one common protein with two different homologous protein, 10 from each group and started simulations fo