Hi,
I want to use multiple restraints for my system during minimization. I want to restrain everything but the hydrogens as part of my minimization, but I also want to maintain a different set of restraints for a different set of atoms (on top of the hydrogen restraints). Is there a better way to do this?
Upon seeing a reply regarding a similar issue in the archives from 2009, I worked through the GROUP input example in the AMBER9 Manual (Appendix B). I tried doing this, but I couldn’t compose the mask correctly for everything but the hydrogens.
Title one
10.0 #force constant
FIND
**!.H* <- This is the syntax that I am struggling with
RES 1 150
END
Title two
100.0 #force constant
ATOM 29 30
END
Title three
100.0 #force constant
ATOM 30 34
END
END
Thank you,
David Stevens
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Received on Mon Apr 11 2016 - 09:30:03 PDT
