AMBER Archive (2004)

Subject: Re: AMBER: Group in sander

From: Thomas E. Cheatham, III (cheatham_at_chpc.utah.edu)
Date: Mon Apr 12 2004 - 14:30:46 CDT

> its frequencies using NMODE. Because I do not want to restrain any
> atoms in the mimization, so there is no group information in my input
> file for sander. However, I got an error message " sandermin.in, Group
> is not found at the end of file". Is the group information required for
> any minimization in sander? Thank you!

Make sure that IBELLY=0 and NTR=0 in your mdin file...

Good luck,

\ Thomas E. Cheatham, III (Assistant Professor) College of Pharmacy, Depts of
| Medicinal Chemistry and of Pharmaceutics and Pharmaceutical Chemistry
| Adjunct Asst Prof of Bioengineering; Center for High Performance Computing
| University of Utah, 30 South 2000 East, Skaggs 201, Salt Lake City, UT 84112
|
| tec3_at_utah.edu (801) 587-9652; FAX: (801) 585-9119
\ BPRP295A / INSCC 418 http://www.chpc.utah.edu/~cheatham

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