From 7e035f49a4d1b3c6744a1474d4ebd66158cb371d Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 9 Apr 2022 18:57:59 -0400 Subject: [PATCH 1/2] fix sqm/out forces the output forces are actually gradients --- dpdata/amber/sqm.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py index f569ebe4b..88bc18e5d 100644 --- a/dpdata/amber/sqm.py +++ b/dpdata/amber/sqm.py @@ -65,7 +65,7 @@ def parse_sqm_out(fname): data['coords'] = np.array([coords]) energies = np.array(energies) - forces = np.array([forces], dtype=np.float32) * kcal2ev + forces = -np.array([forces], dtype=np.float32) * kcal2ev if len(forces) > 0: data['energies'] = energies data['forces'] = forces From 7522770c0742cded9f9b8fe4696997073b49d8ff Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 9 Apr 2022 18:59:32 -0400 Subject: [PATCH 2/2] change float32 to float64 --- dpdata/amber/sqm.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpdata/amber/sqm.py b/dpdata/amber/sqm.py index 88bc18e5d..86a84e1d9 100644 --- a/dpdata/amber/sqm.py +++ b/dpdata/amber/sqm.py @@ -65,7 +65,7 @@ def parse_sqm_out(fname): data['coords'] = np.array([coords]) energies = np.array(energies) - forces = -np.array([forces], dtype=np.float32) * kcal2ev + forces = -np.array([forces], dtype=np.float64) * kcal2ev if len(forces) > 0: data['energies'] = energies data['forces'] = forces