Closed tomnewport closed 8 years ago
A topology file defines a number of molecules:
[ molecules ] Protein 1 POPG 229 POPC 117 W 7601 NA+ 440 CL- 213
These are usually included in .itp files. Grompp can produce a preprocessed output using the -pp flag. I would like to propose the following steps:
input.mdp
input.top
input.gro
moltype_name
combined.top
combined.itp
molecules
.itp files can contain a number of tables. The following are the only ones which will be considered:
.itp
Thanks to GromacsWrapper.
This creates a new subsection within the file and defines a new moltype. Fields are:
name
nrexcl
This defines atoms. Fields are:
id
type
resnr
residu
atom
cgnr
charge
ai
aj
funct
c0
c1
ai aj ak funct c0 c1
ai aj ak al funct c0 c1 c2
ai aj funct c0 c1
;
line != ""
a[ijkl]
atom_id
It would also be nice to be able to do a pass over the table to check the .gro and .itp match up.
A topology file defines a number of molecules:
These are usually included in .itp files. Grompp can produce a preprocessed output using the -pp flag. I would like to propose the following steps:
input.mdp
,input.top
,input.gro
,moltype_name
combined.top
for the topologycombined.itp
file with a moltype specification formoltype_name
molecules
section ofcombined.top
:combined.top
combined.itp
combined.itp
as an #include incombined.top
Tables
.itp
files can contain a number of tables. The following are the only ones which will be considered:Thanks to GromacsWrapper.
[ moleculetype ]
This creates a new subsection within the file and defines a new moltype. Fields are:
name
- name of the moleculenrexcl
- bond-based exclusions[ atoms ]
This defines atoms. Fields are:
id
- atom id within the moltypetype
- atom type (from atomtypes table)resnr
- residue numberresidu
- residue nameatom
- atom namecgnr
- charge group numbercharge
- coulomb charge on atom[ bonds ]
ai
- from atom idaj
- to atom idfunct
- bond functionc0
- bond lengthc1
- force constant[ angles ]
ai aj ak funct c0 c1
[ dihedrals ]
ai aj ak al funct c0 c1 c2
[ pairs ]
ai aj funct c0 c1
Adding to a single moleculegroup
;
is in the line:;
line != ""
:a[ijkl]
)atom_id
to all the atom idscgnr
to all the atomcgnr
sIt would also be nice to be able to do a pass over the table to check the .gro and .itp match up.