[gmx-users] (no subject)

[yinjun]

Hello All:
   Since I want to simulate the force between proteins and graphite, I made a graphite file, including its .top and .gro files. This graphite can be calculated in vacuum. But in water, it always meet a problem. When I use mdrun program, it always stop suddenly, and report the error as follows:
   "Fatal error: ci = -2147483648 should be in 0 .. 4607 [FILE nsgrid.c, LINE 210]"
And I found if I set the ref_t in .mdp file lower, the mdrun program can run more steps. For example, I set ref_t=50, it can run more than 10000 steps, but if I set ref_t=300, it just can run almost 200 steps.
    How can solve this problem? Because I want to run more than 200000 steps when  ref_t=300.

Thanks in advance

regards,
YinJun.



 				

　　　　　　　　yinjun
　　　　　　　　yinjvictor at 126.com
　　　　　　　　　　2004-07-19