File: rms_fit.txt
Last modified: 18-nov-97

RMS_FIT

The RMS_FIT items superimpose two molecules using a RMS fit procedure. They rotate and translate the "from" segments "to" the target segments.

The RMS_FIT menu block is loaded with the file MAIN_CMDS:load_rms_fit.com. If you want more than provided then copy the macro MAIN_UTILS:rms_fit_1_to_2.com to your working directory and modify it.

FIT_PAIR

If molecules are far from being superimposed and you can not use the "FIT_SEQU" item, because sequence id's are not related as well provide your pair list manually. Go to page 1 and click INIT_PAR to initialize the pair list and then after picking each pair off atoms you want to superimpose click MAKE_PAR. The direction is "from - to", don't mess this up utherwise the superposition will not be what you expect.

After you are done, click the FIT_PAIR item, which will perform the superposition according to the provided pair list.

FIT_DIST

It is assumed that molecules are more or less superimposed already. So the pair list is generated using a distance criterion [default cutoff is 1.5A] trying to superimpose selected atoms [default atom name is CA] of two provided segment names. List of segment names and wild signs are accepted.

FIT_SEQU

When you know that sequence ids of two molecule match use this option. sequence ids will be used to create a pair list, which will be then used in the fitting procedure.

After the first fitting step the second fit based on a pair list created on a distance criterion always follows.