Re: [gmx-users] What can I to do with the problem: lincs warning and water can not be settled?

2009-06-19 Thread Mark Abraham
xiao shijun wrote: hi, The simulation was OK. But when I changed the epsilon of some atoms to get rid of LJ, lincs warning emerged as: step 116 ; time 0.232 LINCS warning ralative constraint deviation after LINCS: rms 0.168

[gmx-users] What can I to do with the problem: lincs warning and water can not be settled?

2009-06-19 Thread xiao shijun
hi, The simulation was OK. But when I changed the epsilon of some atoms to get rid of LJ, lincs warning emerged as: step 116 ; time 0.232 LINCS warning ralative constraint deviation after LINCS: rms 0.168368, max 4.765960 (betwe