[gmx-users] Using position restraiuts to "drive" a system into a paritcular state ?
David van der Spoel
spoel at xray.bmc.uu.se
Mon Nov 26 23:16:32 CET 2001
On Mon, 26 Nov 2001, Marc Baaden wrote:
>What I would like to do is to start from a protein which is present in
>one local minimum and use position restraints that refer to another state
>also supposed to be a local minimum.
>I would then (for the moment) simply like to perform an energy minimization
>and see how the system is driven from its original state to the imposed one.
>My problem is that - as far as I could investigate - the reference position
>taken for the position restraints is the same as the starting structure.
This is easy: grompp can take an extra coordinate file for the restraining
positions, option -r
Dr. David van der Spoel, Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576, 75123 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://zorn.bmc.uu.se/~spoel
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