Re: [gmx-users] Fe atom problems....in simulation

Kamalesh Roy wrote: Can you send me the parameters I need to usefor 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

Re: [gmx-users] Fe atom problems....in simulation

Can you send me the parameters I need to usefor FE On Mon, Apr 16, 2012 at 2:55 PM, francesco oteri 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 ha > sc

Re: [gmx-users] Fe atom problems....in simulation

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 ha scritto: > CAn any one siggest me how can I run simulation a protein containing Fe > atom, > I have changed the iions.itpfile and inc

[gmx-users] Fe atom problems....in simulation

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. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/l