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Parameters for Mn2+?
#1053 03/10/04 11:45 PM
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namd Offline OP
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I'm looking for VDW parameters for manganese divalent ions. From literature reading I learned that people had been using experimental measured hydration energy of ions to determine their VDW parameters. Since there are two parameters, epsilon and Rmin, I'm wondering how one optimizes these two parameters by matching a single experimental solvation energy value? Is there a general procedure on how to determine ion parameters so that they yield correct coordination number and hydration energy?

Re: Parameters for Mn2+?
namd #1054 03/11/04 10:40 PM
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Check out Benoit Roux's papers for details. You can often get a reasonble
estimate of the radius using the Born approximation and then optimize
the well depth to give agreement with the free energy of solvation. Hopefully
that will also yield reasonable coordination numbers.

If there are problems with coordination numbers of non-water ligands,
these can often be optimized via reproduction of QM data using
off-diagnol LJ parameters via the NBFIX option in CHARMM.

alex


School of Pharmacy
University of Maryland
20 Penn Street
Baltimore, MD, 21201

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