María del Alba Pacheco-Blas

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Questions related from María del Alba Pacheco-Blas

How to set initial configuration for NPT system?

I'm having trouble with a system that runs in NVT but doesn't run in NPT ensemble. I have tried few atoms (100,000 aprox) and I have no problem. But when my system gets bigger (400,000) I have...

05 May 2018 6,033 0 View

What could be the problem on transferring the force field parameters of the head of an SDS molecule to a sulfate molecule?

The head of a SDS molecule is a sodium sulfate, and I want to transfer the parameters of the force field of this sulfate to another sulfate molecule with no hydrocarbon tail in my molecular...

11 November 2014 3,976 2 View