[gmx-users] LINCS constraint on DU-DU bond

[Justin Lemkul]

On 12/13/19 9:43 AM, Luirink, R.A. wrote:
> I found the solution!

Please post the solution so that others can benefit in the future.

-Justin

>
> On 13/12/2019, 13:53, "gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of Luirink, R.A." <gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of r.a.luirink at vu.nl> wrote:
>
>      Hi,
>      I would like to constrain a bond between two dummy atoms using LINCS constraints. As I want to perturb the atoms towards a N-H bond, I would like to pre-treat it as such, due to the low mass of one of the dummy atoms.
>      Is this possible somehow? And, if not, how is the constraint introduced during the perturbation from DU to H atom?
>      (using gromacs version 2018.6)
>      Thanks in advance,
>      Rosa
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Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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