OpenMM interface: issue a warning when the specified GB algorithm is not OBC.

diff --git a/README-GPU b/README-GPU
index 733a468140a093f38a3f5eb3d74366f38069e813..c449c3d47c5d6d1144d5508c6efcb85ee415b5a6 100644 (file)
--- a/README-GPU
+++ b/README-GPU
@@ -5,7 +5,7 @@
 GROMACS-GPU provides GPU-accelerated MD simulations.
 The current release uses the OpenMM library. 
 
-This is a first beta release and therefor it is targeted at developers 
+This is a first beta release and therefore it is targeted at developers 
 and advanced users and is NOT intended for production use. 
 
 Installation instructions are available in the INSTALL-GPU file. 
@@ -18,4 +18,4 @@ Also see the README file for general GROMACS information.
 
 GROMACS is free software, distributed under the GNU General Public License.
 The GROMACS-GPU release however includes / relies on code covered by several 
-different licences. For details see the COPYING-GPU file.
\ No newline at end of file
+different licences. For details see the COPYING-GPU file.

diff --git a/src/kernel/openmm_wrapper.cpp b/src/kernel/openmm_wrapper.cpp
index 33e780b821c6e1eb96e1c085d6455523c19f0a13..087c1ab675b19fe0eefb5fe140261293b9085b4c 100644 (file)
--- a/src/kernel/openmm_wrapper.cpp
+++ b/src/kernel/openmm_wrapper.cpp
@@ -555,6 +555,12 @@ static void checkGmxOptions(FILE* fplog, GmxOpenMMPlatformOptions *opt,
         gmx_warning("OpenMM supports only Andersen thermostat with the md/md-vv/md-vv-avek integrators.");
     }
 
+    if (ir->implicit_solvent == eisGBSA &&
+        ir->gb_algorithm != egbOBC  )
+    {
+        gmx_warning("OpenMM does not support the specified algorithm for Generalized Born, will use OBC instead.");
+    }
+
     if (ir->opts.ngtc > 1)
         gmx_fatal(FARGS,"OpenMM does not support multiple temperature coupling groups.");