[gmx-developers] time-dependent external restraints

Giacomo Fiorin fiorin at sissa.it
Tue Apr 1 16:58:11 CEST 2003

    Hello, I need to use external harmonic restraints explicitly (I
mean: user defined) time-dependent, of the type used by Schulten and
coworkers in Science 296, 525-530 (2002).  That is: harmonic wells
with moving centers.

    Possibly it would be very useful to use such restraints on
many-atoms, "collective" coordinates.

    I saw a reference on restraints time-dependance in the message:

    Is anybody now working on that (either in the main developers
group or others)?

    Thank you very much in advance.


Giacomo Fiorin
 PhD student @ SISSA - Scuola Internazionale Superiore di Studi Avanzati
               via Beirut 4 - 34014 Trieste - Italy
 phone: (+39)-040-3787-481
 mail: fiorin at sissa.it

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