09 November 2023 0 5K Report

I am familiar with Conventional MD Simulations using GROMACS. And I want to learn other advance MD methods. If I can get some help with Replica Exchange Molecular Dynamics (REMD/REST), How to run REMD on GPU servers (I have Intel Xeon Silver 4210R CPU with 20 physical cores and NVIDIA Tesla T4 GPU (Linux based)). Please guide me on this.

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When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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