| commit | 015dc7e40298976c46e37e616eff02fac7fc3fa0 | |
| author | Teemu Murtola <teemu.murtola@gmail.com> | |
| Sat, 3 Oct 2015 04:12:14 +0000 (3 07:12 +0300) | ||
| committer | Teemu Murtola <teemu.murtola@gmail.com> | |
| Sun, 13 Mar 2016 17:41:06 +0000 (13 19:41 +0200) | ||
| tree | 994d8d06ee7ece278665be8bd87d0d4970c0fb65 | treesnapshot (tar.gz zip) |
| parent | 30de359a406af68cf1ccb35d42bc8731ead8e622 | commitdiff |
Support replacing solvent in insert-molecules
Make it possible to specify the solvent (or other set of atoms) with
-replace (as a selection) for gmx insert-molecules, and make the tool
replace residues from this set with the inserted molecules, instead of
not inserting there. It is assumed that the solvent consists of
single-residue molecules, since molecule information would require a tpr
input, which might not be commonly available when preparing the system.
Add a basic test for the functionality.
Change-Id: I3a60cdcec9a1675a116c13d83465b07a69b3388d
Make it possible to specify the solvent (or other set of atoms) with
-replace (as a selection) for gmx insert-molecules, and make the tool
replace residues from this set with the inserted molecules, instead of
not inserting there. It is assumed that the solvent consists of
single-residue molecules, since molecule information would require a tpr
input, which might not be commonly available when preparing the system.
Add a basic test for the functionality.
Change-Id: I3a60cdcec9a1675a116c13d83465b07a69b3388d