[gmx-users] Umbrella Sampling - LINCS error when pull group is in vapor phase

[Dan Gil]

Hi,

I am trying to calculate the adsorption free energy of a molecule onto
water. I want to use umbrella sampling to obtain the free energy profile as
a function of distance normal to a water surface.

I am getting LINCS error when my molecule is in the vapor phase. The error
messages indicate large deviations from the constraints only with the
molecule of interest, and nothing from the waters.

I am using all-bonds constraints.

How should I resolve this problem?

Best Regards,

Dan