[gmx-users] Use of Restraint itps

p buscemi pbuscemi at q.com
Wed May 22 16:41:50 CEST 2019

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 ?


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