CCL: Heating Locally in MD

 Sent to CCL by: "Jose M. Cabrera-Trujillo" [jmct|*|axtel.net]
Check the stochastic dynamics part of gromos96, which you can get from http://www.igc.ethz.ch/gromos/ 
 Hope this help!
 Regards,
 Jos'e
David van der Spoel spoel(0)xray.bmc.uu.se wrote: 
 Sent to CCL by: David van der Spoel [spoel|,|xray.bmc.uu.se]
 Charles Hu umchhu~~yahoo.com wrote:
 
 Sent to CCL by: Charles Hu [umchhu]=[yahoo.com]
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 Dear CCLers,
I am novice user here and would like to do some molecular dynamics calculation of an enzyme, with special requirement that only heating a part of the protein and freeze the rest. i.e., after minimizing and equilibrating the whole protein at 10K, only thermalize the active site of the enzyme to 300K. I am wondering which MD package could that. If possible, I prefer to free software such as TINKER. 
 Thank you very much!
GROMACS can do T coupling and/or freezing on multiple user defined sets of atoms 
 http://www.gromacs.org
 
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 --0-1539825457-1137445232=:78507
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 <div id="RTEContent">Dear CCLers,<br><br>I am novice
 user here and would like to do some molecular dynamics calculation of an enzyme,
 with special requirement that only heating a part of the protein and freeze the
 rest. i.e., after minimizing and equilibrating the whole protein at 10K, only
 thermalize the active site of the enzyme to 300K.&nbsp;
 <br><br>I am wondering which MD package could that. If possible, I
 prefer to free software such as TINKER. <br><br>Thank you very
 much!<br><br></div><p>
<hr size=1>Yahoo! Photos – Showcase holiday pictures in hardcover<br> <a href="http://us.rd.yahoo.com/mail_us/taglines/photobooks/*http://pa.yahoo.com/*http://us.rd.yahoo.com/mail_us/taglines/photos/evt=38088/*http://pg.photos.yahoo.com/ph//page?.file=photobook_splash.html";>Photo Books</a>. You design it and we’ll bind it! --0-1539825457-1137445232=:78507--> 
 
 --
 Dr. Jos'e M. Cabrera-Trujillo
 Facultad de Ciencias
Universidad Aut'onoma de San Luis Potos'i 
 78290 San Luis Potos'i, SLP MX
 Phone: +52 (444) 826-2488
 Fax:   +52 (444) 826-2321
 E-mail: cabrera]-[fciencias.uaslp.mx
 http://galia.fc.uaslp.mx/~cabrera/
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 jmct]-[axtel.net