[gmx-users] Problems about the output force

[Qianqian Cao]

Dear all,

I have some doubt for the output force. What contributions do the output
forces in .trr file include? Certainly, the pair forces and bonded
interactions are included. However, if the external field (such as electric
field) is applied, is the external force included? In addition, if the
constraint (such as LINCS or SHAKE constraints) is used, is it also
included in the output force? If so, how is the constraint contribution
calculated?

Best,
Qianqian