From 92a2eb1aa7ee6ccd1d785fadd91f0518fec8b63d Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Mon, 8 Sep 2014 09:36:04 +0200 Subject: [PATCH] Check for implicit solvent + Verlet scheme Fixed #1570 Change-Id: I8734c2dc99d3bc3e0a79ae043d86854446f3b495 --- src/gromacs/gmxpreprocess/readir.c | 13 ++++++++----- 1 file changed, 8 insertions(+), 5 deletions(-) diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c index 3d2b2b07cd..763b6d8e5d 100644 --- a/src/gromacs/gmxpreprocess/readir.c +++ b/src/gromacs/gmxpreprocess/readir.c @@ -370,6 +370,11 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts, warning_error(wi, warn_buf); } + if (ir->implicit_solvent != eisNO) + { + warning_error(wi, "Implicit solvent is not (yet) supported with the with Verlet lists."); + } + if (ir->nstlist <= 0) { warning_error(wi, "With Verlet lists nstlist should be larger than 0"); @@ -1331,11 +1336,9 @@ nd %s", /* IMPLICIT SOLVENT */ if (ir->coulombtype == eelGB_NOTUSED) { - ir->coulombtype = eelCUT; - ir->implicit_solvent = eisGBSA; - fprintf(stderr, "Note: Old option for generalized born electrostatics given:\n" - "Changing coulombtype from \"generalized-born\" to \"cut-off\" and instead\n" - "setting implicit-solvent value to \"GBSA\" in input section.\n"); + sprintf(warn_buf, "Invalid option %s for coulombtype", + eel_names[ir->coulombtype]); + warning_error(wi, warn_buf); } if (ir->sa_algorithm == esaSTILL) -- 2.22.0