<p class="MsoNormal"><span lang="EN-US">Dear all,</span></p>
<p class="MsoNormal"><span lang="EN-US"> </span></p>
<span lang="EN-US" style="font-size:10.5pt;mso-bidi-font-size:12.0pt;font-family:
"Times New Roman";mso-fareast-font-family:ËÎÌå;mso-font-kerning:1.0pt;mso-ansi-language:
EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA"><span style="mso-spacerun:yes"> </span>I want to use Gromacs to run an enhanced
sampling molecular dynamics (ESMD) proposed by Karplus’s group (J. Am. Chem. Soc.
(1990) 112, 9161-9175. & J. Mol. Biol. (1999) 291, 101-115). In the ESMD simulation,
we need to exclude the interactions (especially the Coulomb interactions)
between some small molecules (e.g. ligand A and its replica). How can Gromacs
to do this? Any suggestion will be very appreciated.</span><div><span lang="EN-US" style="font-size:10.5pt;mso-bidi-font-size:12.0pt;font-family:
"Times New Roman";mso-fareast-font-family:ËÎÌå;mso-font-kerning:1.0pt;mso-ansi-language:
EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA"><br></span></div><div><span lang="EN-US" style="font-size:10.5pt;mso-bidi-font-size:12.0pt;font-family:
"Times New Roman";mso-fareast-font-family:ËÎÌå;mso-font-kerning:1.0pt;mso-ansi-language:
EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA"><br></span></div><div><span lang="EN-US" style="font-size:10.5pt;mso-bidi-font-size:12.0pt;font-family:
"Times New Roman";mso-fareast-font-family:ËÎÌå;mso-font-kerning:1.0pt;mso-ansi-language:
EN-US;mso-fareast-language:ZH-CN;mso-bidi-language:AR-SA"><div><br></div><div><br></div><div>Best regards,</div><div><br></div><div>========================================= </div><div>Dechang Li, Ph.D </div><div>Biomechanics and Biomaterials Laboratory</div>
<div>Department of Applied Mechanics</div><div>School of Aerospace Engineering</div><div>Beijing Institute of Technology</div><div>Beijing 100081, P. R. China</div><div>========================================= </div><div>
<br></div></span></div>