turning off expanded ensemble for all integrators but md-vv.

Broke at some point, and somewhat tricky to turn back on
correctly for other integrators at this point; target for
5.0 when it should be more straightforward.

fixes #1321

Change-Id: I599b308800411e0cea111ffd280487037d613755

diff --git a/src/kernel/readir.c b/src/kernel/readir.c
index 099cf08cf280d48db67d72d85c4f49e0f5d62fc5..a9fd5bd6c1334d354bc4a99fd464fb1d542e1915 100644 (file)
--- a/src/kernel/readir.c
+++ b/src/kernel/readir.c
@@ -586,6 +586,9 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
         sprintf(err_buf, "Can't use postive delta-lambda (%g) with expanded ensemble simulations", fep->delta_lambda);
         CHECK(fep->delta_lambda > 0 && (ir->efep == efepEXPANDED));
 
+        sprintf(err_buf, "Can only use expanded ensemble with md-vv for now; should be supported for other integrators in 5.0");
+        CHECK(!(EI_VV(ir->eI)) && (ir->efep == efepEXPANDED));
+        
         sprintf(err_buf, "Free-energy not implemented for Ewald");
         CHECK(ir->coulombtype == eelEWALD);