On Mar 19, 2013, at 11:45 AM, Justin Lemkul wrote:
On 3/19/13 5:44 AM, 라지브간디 wrote:
Anyone tell me how do I freeze the particular residues in NPT-NVT
equillibrium steps ? I want them in same conformation as pdb for
further production run ? Thanks in advance
Use freezegrps or strong position restraints.
But note that if you release frozen groups after equilibration your
system may need further time to equilibrate.
Erik --
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