Remove RdotF term in NPT box force. (#193)

* Remove RdotF term from NPT box force. * Bump version number.
jax-md · May 2, 2022 · d809de1 · d809de1
1 parent 1e3e23e
commit d809de1
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diff --git a/jax_md/simulate.py b/jax_md/simulate.py
@@ -682,10 +682,8 @@ def U(eps):
 
     dUdV = grad(U)
     KE2 = util.high_precision_sum(velocity ** 2 * mass)
-    R = space.transform(box_fn(vol), position)
-    RdotF = util.high_precision_sum(R * force)
 
-    return alpha * KE2 + RdotF - dUdV(0.0) - pressure * vol * dim
+    return alpha * KE2 - dUdV(0.0) - pressure * vol * dim
 
   def sinhx_x(x):
     """Taylor series for sinh(x) / x as x -> 0."""

diff --git a/setup.py b/setup.py
@@ -33,7 +33,7 @@
 
 setuptools.setup(
     name='jax-md',
-    version='0.1.27',
+    version='0.1.28',
     license='Apache 2.0',
     author='Google',
     author_email='jax-md-dev@google.com',