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CHARMM Development Project Forums User Discussion & Questions Energy terms, Constraints, Restraints, and Solvation example scripts for lambda dynamics

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example scripts for lambda dynamics #21429 06/30/09 07:55 PM
Joined: Oct 2008 Posts: 55 Baltimore, MD 21218, USA Zhiguo OP Forum Member
OP Zhiguo Forum Member Joined: Oct 2008 Posts: 55 Baltimore, MD 21218, USA	I'm interested in the lambda-dynamics implemented in charmm. However, there is very little introduction about how to use it. I wonder if there is any example scripts showing how to do it. Thanks a lot! --------------------------- CHARMM c32b1 driven by RHEL 2.6.9-22.0.2 on PPC64

Re: example scripts for lambda dynamics Zhiguo #21430 06/30/09 08:22 PM
Joined: Sep 2003 Posts: 8,660 Likes: 26 39 59 56 N, 77 06 07 W rmv Forum Member
rmv Forum Member Joined: Sep 2003 Posts: 8,660 Likes: 26 39 59 56 N, 77 06 07 W	There is some information in both block.doc and pdetail.doc While they can be terrible usage examples, the test case inputs often provide useful hints about command syntax and the order of commands. Rick Venable computational chemist

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