From fc8dca521c551a63f33004d38e4df0eb79cad375 Mon Sep 17 00:00:00 2001
From: kaymakme <kaymakme@msu.edu>
Date: Wed, 3 Mar 2021 23:11:57 -0500
Subject: [PATCH] set q_init in reset_qmmm
---
sPuReMD/src/spuremd.c | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/sPuReMD/src/spuremd.c b/sPuReMD/src/spuremd.c
index f4ab6109..02f1c389 100644
--- a/sPuReMD/src/spuremd.c
+++ b/sPuReMD/src/spuremd.c
@@ -1173,7 +1173,7 @@ int reset_qmmm( const void * const handle, int qm_num_atoms,
rvec_MakeZero( spmd_handle->system->atoms[i].v );
rvec_MakeZero( spmd_handle->system->atoms[i].f );
spmd_handle->system->atoms[i].q = mm_pos_q[4 * (i - spmd_handle->system->N_qm) + 3];
-
+ spmd_handle->system->atoms[i].q_init = mm_pos_q[4 * (i - spmd_handle->system->N_qm) + 3];
spmd_handle->system->atoms[i].qmmm_mask = FALSE;
}
--
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