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在用Gromacs进行蛋白质与纤维素面能量最小化过程中出现以下报错
The largest distance between excluded atoms is 3.065 nm, which is larger than the cut-off distance. This will lead to missing long-range corrections in the forces and energies.
下面是我的em.mdp文件。因为纤维素链是周期性共价体系,加入了periodic-molecules = yes
; Parameters describing what to do, when to stop and what to save
integrator = steep ; Algorithm (steep = steepest descent minimization)
emtol = 100.0 ; Stop minimization when the maximum force < 5.0 kJ/mol
emstep = 0.01 ; Energy step size
nsteps = 50000 ; Maximum number of (minimization) steps to perform
; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
nstlist = 1 ; Frequency to update the neighbor list and long range forces
cutoff-scheme = Verlet
ns_type = grid ; Method to determine neighbor list (simple, grid)
rlist = 1.0 ; Cut-off for making neighbor list (short range forces)
coulombtype = PME ; Treatment of long range electrostatic interactions
rcoulomb = 1.0 ; long range electrostatic cut-off
rvdw = 1.0 ; long range Van der Waals cut-off
pbc = xyz ; Periodic Boundary Conditions
vdwtype = cut-off
DispCorr = no
periodic-molecules = yes
请问一下这种情况该怎么更改啊,是要改截断距离吗
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