CGenFF running simulations with other programs
Running simulations with other programs NAMD The following steps should allow for CGenFF to be used with NAMD: Download and unpack the latest CHARMM force field distribution Overwrite the main CGenFF topology and parameter files downladed in the previous step with the CGenFF version that is compatible with the toppar file(s) you got out of the CGenFF program […]
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QuickFF
QuickFF is a Python package developed at the Center for Molecular Modeling (CMM) to quickly derive accurate force fields from ab initio calculations. This website contains all information on how to install and use QuickFF. A detailed description of the methodology used by QuickFF to derive the force fields can be found in the corresponding papers. QuickFF literature […]
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TEST CCgenFF with Bencene molecule
Este es un test del uso de CCgenFF con una molecula simple de benceno. Antes se utilizo esta herramienta pero presento problemas, retomare para ver si he pasado por alto algunos detalles que antes desconocia. Lo primero que pide es una molecula en formato .mol2 con todos los hidrogenos agregados, esto lo realice con […]