# Test systems for the development of MetaD-EXE sampling method ###### tags: `MetaD-EXE-TestSys` ### [Preface](/Z10J3O4MSO-n82ANd_FmDA) ### [Implementation details](/1UNHd7vxTRiVAbPA7HW8vg) ### [Test system 1: An argon atom in a water box](/eZZNpS-bTA-_U4j1uxpUmw) - [Preparation of the input files](/9J7UmbYhQSuxEtalCR3KVw) - [Test 1: A sanity check of MetaD-EXE](/iq6KIjpESS-QTNGO8B63Sg) - [Test 2: Examination of biasing potentials in standard MetaD-EXE](/awG95b-ZTsCbh5FeE9RceQ) - [Test 3: Examination of biasing potentials in well-tempered MetaD-EXE](/DCS_mbp5Tb-_OtYkfNM4zw) ### [Test system 2: a lactic acid in the water box](/4TDSgcxCRYOYtTvDMUQpRA) - [Preparation of the input files](/WKRa4s_ZT4qxO_-rQP-s4Q) - [Test 1: Comparison between vanilla simulations and MetaD-EXE](/2UBgk3oKR6q_zEPGErXUDw) - [Test 2: Comparison between expanded ensemble and standard MetaD-EXE](/j4moWR1OStKp8ll75_VbOg) - [Test 3: Comparison between expanded ensemble and well-tempered MetaD-EXE](/nEJRKcC5SvuJLKGMuOzKRQ) - [Test 4: Comparsion between expanded ensemle and 2D MetaD-EXE](/cdbbiEvAT5C8R5y0TNqsWA) - [Additional tests: modified System 2 with a larger free energy barrier](/Z3AMRR6EQJSrxiwAcKAJ-w) - [Troubshooting of the problem in the modified System 2](/eWJuf7WSQ12CoE6j7l_omg) ### [Test system 3: CB8-G3: a host guest binding complex](/PWDv3Q8mQpGfm6V6tK_Djw) - [Preparation of the input files](/gaBK5_OcQ9qscmKHTjtgrQ) - [Test 1: Comparison between expanded ensemble and well-tempered MetaD-EXE](/3aifaQYNQpWIreAt3ma6YQ) - [Test 2: Comparison between expanded ensemble and 2D MeteD-EXE](/Yg9yCNVMR8CAAACnNUR11Q) - [Test 3: Comparison between 1D MetaD-EXE and 2D MetaD-EXE](/A02O_KFGQ3i3H2xqencfLA) ### [Appendix]() - [Minutes of the meeting on 06.05.2020](/k-HNzV9dTPqDJEmSuyNWJw?both) - [Free energy calculation of metadynamics](/12hrSKIZRLSU-V3O17tDzw)
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