From 6d6a726eb453573a34b476f1240c8029ff5aadef Mon Sep 17 00:00:00 2001 From: David van der Spoel Date: Fri, 13 Oct 2017 18:36:27 +0200 Subject: [PATCH] Added option -water tips3p to pdb2gmx. Fixes #2272 Change-Id: Ibfc63009767fd667df51ff10041791268351e1ca --- src/gromacs/gmxpreprocess/pdb2gmx.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/gmxpreprocess/pdb2gmx.cpp b/src/gromacs/gmxpreprocess/pdb2gmx.cpp index ab093624d9..670f0c7a66 100644 --- a/src/gromacs/gmxpreprocess/pdb2gmx.cpp +++ b/src/gromacs/gmxpreprocess/pdb2gmx.cpp @@ -1323,7 +1323,7 @@ int gmx_pdb2gmx(int argc, char *argv[]) real angle = 135.0, distance = 0.3, posre_fc = 1000; real long_bond_dist = 0.25, short_bond_dist = 0.05; const char *vsitestr[] = { nullptr, "none", "hydrogens", "aromatics", nullptr }; - const char *watstr[] = { nullptr, "select", "none", "spc", "spce", "tip3p", "tip4p", "tip5p", nullptr }; + const char *watstr[] = { nullptr, "select", "none", "spc", "spce", "tip3p", "tip4p", "tip5p", "tips3p", nullptr }; const char *chainsep[] = { nullptr, "id_or_ter", "id_and_ter", "ter", "id", "interactive", nullptr }; const char *merge[] = {nullptr, "no", "all", "interactive", nullptr }; const char *ff = "select"; -- 2.11.4.GIT