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Questions related from Tobias Mongelli
Hello, at the moment I try to simulate a 50 mer Polyacrylic Acid chain which is half deprotonated using the Gromos53a6 Force Field as a united atom model as MD simulations with Gromacs (no...
05 May 2018 4,460 4 View
Hello, I have two questions regarding Gromacs. I simulate at the moment Polyacrylic Acid in water using the GROMOS 53a6 Force Field. In the standard force field, the option gen-pairs is set to...
04 April 2018 6,375 2 View
Hello, I want to create a 50 mer atactic Poly(Acrylic Acid) polymer chain. Is there a way with an open source program to create it? And if yes, which one? Best regards
04 April 2018 5,429 2 View
Hello dear research community, I have created a Gold 111 Surface and want to simulate water on it with Gromacs. But my Problem is, that the surface is moving, how can I avoid that? And the...
08 August 2017 9,851 1 View
Hello, I am doing umbrella sampling of a 20 mer poly(acrylic acid) chain with the end-to-end distance as reaction coordinate. Now, I computed the PMF using two approaches: 1) Computing the...
01 January 1970 9,564 3 View
