From: Narender Singh Maan (nsmaan_at_gmail.com)
Date: Sat Aug 01 2009 - 23:23:49 CDT
Hello, I am doing 'protein+membrane+water simulation' and was wondering
which would be a better step:
1) to do minimization followed by equilibration (constrained protein, to
pack lipids/water) and finally production as suggested by McCammon et al (
http://mccammon.ucsd.edu/~rlaw/ctbp_workshop_rlaw.htm) or
2) to do minimization, followed by heating to raise the temp. to 310 slowly
and equilibration (with constrained protein, to pack lipids/water) and
equilibration (no constrains) and finally production or
3) to do minimization, followed by equilibration (with constrained protein,
to pack lipids/water) and thn heating to raise the temp. to 310 slowly and
equilibration (no constrains) and finally production...
any suggestions?
Thank you
Narender
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