From 2c5595b806330d42c93438557f525e5874af9420 Mon Sep 17 00:00:00 2001 From: WangXinyan940 Date: Wed, 6 Jul 2022 20:38:20 +0800 Subject: [PATCH] fix(inter): use more tiny eps for numerical consistent --- dmff/classical/inter.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dmff/classical/inter.py b/dmff/classical/inter.py index 2ef172870..c4f2cff70 100644 --- a/dmff/classical/inter.py +++ b/dmff/classical/inter.py @@ -63,7 +63,7 @@ def get_energy(positions, box, pairs, epsilon, sigma, epsfix, sigfix, mscales): eps_m1 = jnp.repeat(epsilon.reshape((-1, 1)), epsilon.shape[0], axis=1) eps_m2 = eps_m1.T - eps_mat = jnp.sqrt(eps_m1 * eps_m2 + 1e-12) + eps_mat = jnp.sqrt(eps_m1 * eps_m2 + 1e-32) sig_m1 = jnp.repeat(sigma.reshape((-1, 1)), sigma.shape[0], axis=1) sig_m2 = sig_m1.T sig_mat = (sig_m1 + sig_m2) * 0.5