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OpenMM now accepts cut-off method, since it's needed for implicit solvent calculations.
author
Rossen Apostolov
<rossen@cbr.su.se>
Tue, 31 Aug 2010 18:19:43 +0000
(20:19 +0200)
committer
Rossen Apostolov
<rossen@cbr.su.se>
Tue, 31 Aug 2010 18:19:43 +0000
(20:19 +0200)
src/kernel/openmm_wrapper.cpp
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diff --git
a/src/kernel/openmm_wrapper.cpp
b/src/kernel/openmm_wrapper.cpp
index e643322407070c25ec438cb853e3d946c7300b93..acc829cb22936f6489a4b202d76c7187b00f6b5a 100644
(file)
--- a/
src/kernel/openmm_wrapper.cpp
+++ b/
src/kernel/openmm_wrapper.cpp
@@
-1019,6
+1019,7
@@
void* openmm_init(FILE *fplog, const char *platformOptStr,
case epbcXYZ:
switch (ir->coulombtype)
{
+ case eelCUT:
case eelRF:
case eelGRF:
case eelRF_NEC: