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

2012-04-16 Thread Kamalesh Roy
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 1

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

2012-04-16 Thread Kamalesh Roy
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

[gmx-users] .itp file for "Fe" atom..

2012-04-09 Thread Kamalesh Roy
can anybody help me to make an .itp file for "Fe" I am trying to simulate the protein containing an Fe atom where it is needed. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailin

[gmx-users] Installing gromacs in Red hat E5

2010-11-09 Thread Kamalesh Roy
Dear all, Can anybody tell me the the specification of installation of gromacs 4.5.1 in Red Hat E5 platform. GCC package works good here or any other option I have to think of. Thank you kamalesh Roy Department of Biophysics, Molecular Biology and Bioinformatics University of Calcutta, India

[gmx-users] Installation failed

2010-10-08 Thread Kamalesh Roy
Hi.. every body I am trying to install Gromacs 4.5.1 using updated version of fftw-3.3.1 in single precision in Fedora 9... Giving an error "fftw3f library not found..." I am mentioning the path before installing but still giving that error Will it be successful in Red Hat enterprize edition.

Re: [gmx-users] ffyw3f library not found..

2010-09-24 Thread Kamalesh Roy
you again. On Thu, Sep 23, 2010 at 4:03 PM, Justin A. Lemkul wrote: > > > Kamalesh Roy wrote: > >> Dear users >> >> I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9, >> when I am trying to install the Groamcs >> after installing fftw

[gmx-users] ffyw3f library not found..

2010-09-23 Thread Kamalesh Roy
Dear users I am trying to install Gromacs-4.5 with fftw-3.2.2 in Fedora version 9, when I am trying to install the Groamcs after installing fftw it is giving me an error that ftwf library not found. Please hep me. -- Regards Kamalesh Roy -- gmx-users mailing listgmx-users@gromacs.org