[gmx-users] error ffg53a
shahrbanoo at gmail.com
Wed Aug 27 17:29:22 CEST 2008
as you wrote, the first I make tfe.topology with this force field by
command pdb2gmx and pdbfile from prodrg.and add to box with spc.now I
have the file spc and tfe.by command grommp I minimized this file .I
got a file emsolve.after this ,I work on this peptide .
pdb2gmx -f name -ter -ignh
editconf -d 0.7
genbox -cp box.gro -cs emsolve.gro -p 1vm52.top -o solvated.gro
grompp -f em.mdp -p 1vm52.top -c solvated.gro -o em.tpr
I thought the program read from tfe.itp in /share/top file then I
rename it and add the tfe.itp is made by drg.but it isnot right.and
els I add gd_20 to tfe.itp because the program got error this
line.and gd_29 in 1vm52.top .
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