[gmx-users] tfe

[shahrbanoo karbalaee]

Dear mark and justin
hi,thank you for your advices.
I want to make simulation peptide in 30%tfe.I get tfe.pdb and take
tfe.gro from prodrug program.I make solvatedtfe.gro and the other
solvatedspc.gro.then I make 30mol tfe and 70 spc in a file by
hands.and then run genbox -f .....cs 3tfe70spc.gro ....this command
run and it give me solvated peptide in 30tfe and 29spc.I surprised for
number solvent (I expected near 1500to 3000 because peptide has 13 aa
and box -d 0.7)any way  I run grompp after edit topology file (the
number solvents  and add  include tfe.itp).but it give error and this
is answe:I dont find typeC and error in toputil .I check my topology
file  but I dont find error.please help me?

best
karbalaee

-- 
sh-karbalaee