sob老师，您好
我在glycerol体系中，跑npt遇到这样的问题，请问这么解决：
WARNING 1 [file glycerol.top, line 15]:
The bond in molecule-type glycerol between atoms 4 O1 and 12 H6 has an
estimated oscillational period of 8.9e-03 ps, which is less than 5 times
the time step of 2.0e-03 ps.
Maybe you forgot to change the constraints mdp option.
O1和H6是羟基，它的红外光谱的波数3300~3600cm-1（拉伸振动），换算过来振荡周期为1.01 ps~0.93 ps与8.9e-03 ps差距有点大啊。
我的ipt文件，甘油所有参数来自于ambertool中gaff2.dat
[ bonds ]
; ai aj funct r k
4 12 1 9.7300e-02 4.7154e+05 ; O1 - H6
我的mdp文件，其他都是正常的设置。
; Bond parameters
constraints = none ; No constraints except for those defined explicitly in the topology
constraint_algorithm = Lincs ; LINear Constraint Solver
continuation = no ;
lincs_order = 4 ; also related to accuracy
lincs_iter = 1 ; accuracy of LINCS
lincs_warnangle = 30 ; maximum angle that a bond can rotate before LINCS will complain