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CHARMM-GUI
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Hi, I am trying to prepare the top and par file for an engineered amino acid in the middle of my protein. I am hoping to obtain the parameter file for this one amino acid from par_all36m_prot.prm and then make some modifications to it. Do I need t
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Parameter Set Discussion
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It is of course always possible to use CHARMM for the simulations...
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Energy terms, Constraints, Restraints, and Solvation
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Thank you very much Josh Buckner. It is working now. Regards, Sridhar
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Bug Reports & Fixes
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Description This patch fixes compatibility between sccdftb and gsbp. Without this patch, for example, test/clongtest/gsbptest1.inp segfaults. Version Compatibility This patch is for c44b1 and c45a1 Instructions Apply the patch from CHARMM source ro
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Setup, I/O, and Basic questions
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Hey all, I am using umbrella sampling technique to constraint the distance between two segments of protein defined by the reaction co-ordinate. As per the theory, the distance constraint with a proper force constant should ideally sample around the
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Molecular Dynamics
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I agree with Rick. Science is not about asking questions on various internet forums. A good way to learn is to perform small experiments in order to either narrow down a problem or to understand how something actually works. For instance regarding th
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Script Archive
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Yes, for the unit cell only the lattice constants are needed, so it is translation only (P1).
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