Kamalesh Roy wrote:
Can you send me the parameters I need to use....for FE....
Most of the force fields in Gromacs have support for Fe built in, at least in
the context of heme. What is it that you're trying to do? If you need new
parameters for whatever reason, it will be very tricky to do so for a transition
metal like Fe. Consider the following:
http://www.gromacs.org/Documentation/How-tos/Parameterization#Exotic_Species
-Justin
On Mon, Apr 16, 2012 at 2:55 PM, francesco oteri
<[email protected] <mailto:[email protected]>> wrote:
Hi,
You have to had LJ parameters in ffnonbonded.itp file in the
subfolder relative to your force-field
Francesco
Il giorno 16 aprile 2012 11:08, Kamalesh Roy
<[email protected] <mailto:[email protected]>> ha scritto:
CAn any one siggest me how can I run simulation a protein
containing Fe atom,
I have changed the iions.itpfile and included there Fe in
residue type.dat
bu still it is returning an error.
FE parameter not found.
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Cordiali saluti, Dr.Oteri Francesco
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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