Files::PTS: Difference between revisions

Files::PTS (view source)

17 bytes added , 11 March 2019

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@@ Line 20: / Line 20: @@
 | weight of the point
 |-
-| CVS
+| RST
-| definition of collective variables for geometry restraining. The next line contains number of CVs. Description of each CV then follows.
+| definition of restraints for geometry optimization. The next line contains number of restraints. Description of each restraints then follows.
 |-
 | ESP
@@ Line 27: / Line 27: @@
 |}
-==Collective variables==
+==Restraint types==
-Each CV has order index, followed by a CV type, and target value of CV. The list of currently supported CVs is provided in the following table:
+Each restraint (RST) has order index, followed by a RST type, and target value of RST. The list of currently supported RSTs is provided in the following table:
 {|class="wikitable"
@@ Line 83: / Line 83: @@
       -0.00516318      -0.00000389      -0.07031707
 .03290468      -0.03371502      -0.03452875
-CVS
+RST
 D   169.9998  5  8 11 13
 B     1.3456  5 11
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