[gmx-users] charmm27 in gromacs- grompp error
mark.j.abraham at gmail.com
Wed Jun 12 15:12:35 CEST 2013
Sounds like either you're following wrong instructions, or not following
them correctly. Please double check and/or take up the issue with the
On Wed, Jun 12, 2013 at 3:03 PM, Revthi Sanker <revthi.sanker at yahoo.com>wrote:
> Dear all,
> I am using charmm27 forcefield in gromacs for performing all atom
> simulations (system comprising of DOPC, cholesteryl ester and protein) .I
> got the itp file for dopc from the lipid book in which they have mentioned
> #include "charmm27.ff/ffbonded.itp" and "charmm27.ff/ffnonbonded.itp" to
> source to these for the parameters of each bond, angle dihedral etc based
> on the atom types instead of mentioning explicitly each numerical value
> from the gromacs directory.But it could not read the file and displayed:
> Syntax error - File ffbonded.itp, line 2 Last line read: '[ atomtypes ]'
> Invalid order for directive defaults
> When I commented those lines and again ran grompp, it generated the
> following error:
> No default Angle types
> No default Ryckaert-Bell. types.
> Kindly suggest me in this issue.
> Earnestly awaiting a reply,
> M.S. Research Scholar
> Indian Institute Of Technology, Madras
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