If using pdb2gmx, set one or some of the flags:
-ter
-lys
-arg
-asp
-glu
-gln
-his
31 jan 2007 kl. 08.55 skrev nur avneet:
Dear All
Please let me know how to adjust the ionization state of the amino
acid side chains and what is the default pH taken in Molecular
Dynamics.
regards
nur
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Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
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phone: +46 18 471 4537 fax: +46 18 511 755
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