[gmx-users] Umbrella sampling without pull

Sana Saeed bioinformatic.lady at yahoo.com
Tue Apr 5 02:09:22 CEST 2016

Himy question is , can we use Umbrella Sampling without Pulling, Is it possible? i know the concept of Umbrella sampling and Replica Exchange, i have performed solvation of different small molecules in water and calculated energies. some of results are not good, so how can i improve these results, with simple solvation which method can be performed , US or replica exchange. Thanks in advance
Sana Saeed Khan,Research AssistantChemoinformatics LabGraduate Student, MS bioinfoDepartment of BioinformaticsSoongsil University, Seoul, South Korea.

More information about the gromacs.org_gmx-users mailing list