大家好,我是在运行求蛋白Free Energy模拟过程中,有两个能量最小化的文件出相同的错,其它19个能量最小化没有问题,报错如下:
Low-Memory BFGS Minimizer:
Tolerance (Fmax) =1.00000e02
Number of steps = 5000
Warning: 1-4 interaction between 1 and 110 at distance 2.075 which is larger than the 1-4 table size 2.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
or with user tables increase the table size
Using 10 BFGS correction steps.
模拟时盒子的边界已增至1.0,但是还发生此错误,不知还有何方法可以解决这个问题?多谢!
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