[gmx-users] tfe
shahrbanoo karbalaee
shahrbanoo at gmail.com
Thu Aug 14 12:05:26 CEST 2008
Dear justin and mark
hi again
I work in tfe.pdb with polar hydrogen from prodrg.and with commnad
genbox -cp -- ci tfe.gro -nmol 50 -o mtfe.gro AND command genbox
-cp mtfe.gro -cs -out2
make the file peptide ,tfe ,water .then by change number the mole it
will make 30%.and edit topology file with add include tfe.itp and
correct the num solvents.
now the run grompp but I get error that I donot find tfe.itp.what do I
do.the sentence error is no such molecule type TFE.and source code
file toppush .c line 1396.
best
--
sh-karbalaee
More information about the gromacs.org_gmx-users
mailing list