Skip to content
Snippets Groups Projects
Commit 63bce38b authored by Carlo Camilloni's avatar Carlo Camilloni
Browse files

MultiRMSD: some more doc

and removed NOPBC keyword
parent 9956fb60
No related branches found
No related tags found
No related merge requests found
......@@ -111,7 +111,37 @@ positions. Here distances are calculated using the \ref DRMSD measure.
MULTI-RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD
\endverbatim
...
in this case it is possible to use the following DRMSD options in the pdb file using the REMARK syntax:
\verbatim
NOPBC to calculate distances without PBC
LOWER_CUTOFF=# only pairs of atoms further than LOWER_CUTOFF are considered in the calculation
UPPER_CUTOFF=# only pairs of atoms further than UPPER_CUTOFF are considered in the calculation
\endverbatim
as shown in the following example
\verbatim
REMARK NOPBC
REMARK LOWER_CUTOFF=0.1
REMARK UPPER_CUTOFF=0.8
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O
ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H
ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H
ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H
ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
TER
ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H
ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H
ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C
ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H
ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H
ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
END
\endverbatim
*/
//+ENDPLUMEDOC
......@@ -123,6 +153,7 @@ void MultiRMSD::registerKeywords(Keywords& keys){
keys.add("compulsory","REFERENCE","a file in pdb format containing the reference structure and the atoms involved in the CV.");
keys.add("compulsory","TYPE","MULTI-SIMPLE","the manner in which RMSD alignment is performed. Should be MULTI-OPTIMAL, MULTI-OPTIMAL-FAST, MULTI-SIMPLE or MULTI-DRMSD.");
keys.addFlag("SQUARED",false," This should be setted if you want MSD instead of RMSD ");
keys.remove("NOPBC");
}
MultiRMSD::MultiRMSD(const ActionOptions&ao):
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment