[gmx-users] grompp -r again

hugo verli hugo at acd.ufrj.br
Thu Oct 3 15:46:12 CEST 2002


I know that grompp can take an extra coordinate file for the restraining
positions using the option -r. I want to use this option to convert a 6-member
ring from a chair conformation to a boat conformation. The system (ring plus
water) is equilibrated in a chair conformation. I have a boat conformation in
water. I'm trying to use -r boat.gro to drive the chair.gro to a less stable
conformational state, but I cannot see this conformational change in a 500ps
timescale. Should the -r option work with ring conformational behaviour?

Many thanks in advance,

Hugo Verli.

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