If you are interested in develop parameters for Fe2+ suitable to your
system without huge computational efforts, see this reference:
de Araujo, AS; Sonoda, MT; Piro, OE, et al. JOURNAL OF PHYSICAL
CHEMISTRY B Volume: 111 Issue: 9 Pages: 2219-2224
Alexandre
Zhong Zheng escreveu:
hi all
I have an isolated iron in the protein. If I don't' put that iron in,
everything runs through fine. However, if I put the iron in, the mdrun
step (doing energy minimization) will clash. It says segmentation
fault and lots of LINCS WARNING. The iron has a +2 charge with four
His ligands and one Glu ligand. The total charge for the complex
should be +1. Is there a good way to treat this isolated iron?
Thanks a lot.
Zhong Zheng
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--
**************************************************************
Alexandre Suman de Araujo *
Faculdade de Ciências Farmacêuticas de Ribeirão Preto *
Universidade de São Paulo *
Dep. de Física e Química *
Grupo de Física Biológica * e-mail: asara...@fcfrp.usp.br*
Av. do Café, s/n° * e-mail: ale.su...@gmail.com *
CEP: 14040-903 * Phone: +55 (16) 3602-4172 *
Ribeirão Preto, SP, Brasil * Phone: +55 (16) 3602-4222 *
**************************************************************
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