From 3e3c2ea09efd818c1c60694359b91906958b47cf Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Thu, 27 Jul 2017 22:09:30 +0200 Subject: [PATCH] Fix orientation restraint reference The resetting of the COM of the molecule with orientation restraints for fitting to the reference structure was done with the COM of the reference structure instead of the instantaneous structure. This does not affect the restraining (unless ensemble averaging is used), only the printed orientation tensor. Fixes #2219. Change-Id: I4984ee7f64780a5c3850feb4bfe4a624afd5cec7 --- src/gromacs/listed-forces/orires.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/listed-forces/orires.cpp b/src/gromacs/listed-forces/orires.cpp index 9c54515b9c..109b86e246 100644 --- a/src/gromacs/listed-forces/orires.cpp +++ b/src/gromacs/listed-forces/orires.cpp @@ -435,7 +435,7 @@ real calc_orires_dev(const gmx_multisim_t *ms, mref[j] = md->massT[i]; for (d = 0; d < DIM; d++) { - com[d] += mref[j]*xref[j][d]; + com[d] += mref[j]*xtmp[j][d]; } mtot += mref[j]; j++; -- 2.11.4.GIT