[gmx-users] Use of Restraint itps
jalemkul at vt.edu
Wed May 22 19:14:30 CEST 2019
On 5/22/19 10:41 AM, p buscemi wrote:
> Dear Users,
> In using restrain files, I place the restraint itp in a separated directory in which there may be other restraint files.
> I notice that within the restraint itp there is no specific reference to the molecule used to create the itp. I've run into an instance in which other than the intended itp was targeted by the molecule specified in the grompp statement.
> Is this as expected. ? Is there a mechanism to make the restraint itp specific for the called-out molecule ?
> Or - not completely out of the question - am I missing something ?
grompp is doing what you tell it. You specify which file to #include and
as long as grompp finds atom indices that are in range (e.g. start from
1 and do not exceed the number of atoms in the relevant [moleculetype]),
then it will happily do exactly what you're telling it to do.
If you're going to accumulate a lot of files in one place, you need to
be judicious in your file naming and what hacks you make to your .top file.
Justin A. Lemkul, Ph.D.
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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