<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">I just started using Grade2 with the latest BUSTER release. For a phospholipid input from SMILES Grade 2 took only 13 second as compared 266 seconds required by the original Grade on the same computer*. The performance of Grade2 is astonishing!</div><div class=""><br class=""></div><div class="">However the atom naming of the output coordinates from Grade2 are different than what produced from Grade, which means that I cannot just re-refine the structure directly using BUSTER for which I would just need to change the restraint paths in my existing refinement /job submission script. Instead the ligand molecules have to be re-modelled from scratch using the new restraints in Coot. </div><div class=""><br class=""></div><div class="">Is there any way to get the same atom naming “conventions” as in the original Grade?</div><div class=""><br class=""></div><div class="">*My system is CentOS7. CCP4-7.1 and CCDC 2021 were installed with the latest updates.</div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Wei-Chun Kao</div><div class=""><br class=""></div><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: auto; text-align: start; text-indent: 0px; widows: auto; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="background-color: rgb(255, 255, 255);" class=""><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">—</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px; min-height: 15px;" class=""><br class=""></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Dr. rer. nat. Wei-Chun Kao</div><div style="margin: 0px;" class=""><div style="margin: 0px;" class=""><font color="#888888" face="Proxima Nova Soft" size="2" class=""><a href="mailto:wei-chun.kao@biochemie.uni-freiburg.de" class="">wei-chun.kao@biochemie.uni-freiburg.de</a></font></div></div><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class=""><span style="color: rgb(136, 136, 136);" class="">TEL: <span style="color: rgb(18, 85, 204);" class=""><a href="tel:%2B49-761-203-5277" class="">+49-761-203-5277</a></span></span></div><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px;" class=""><div style="color: rgb(18, 85, 204); font-family: 'Proxima Nova Soft'; font-size: 13px; margin: 0px;" class=""><span style="color: rgb(145, 145, 145); font-size: small;" class=""><a href="http://orcid.org/0000-0001-8687-6334" class="">orcid.org/0000-0001-8687-6334</a><span class="Apple-tab-span" style="white-space: pre;"> </span></span></div></div></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px; min-height: 15px;" class=""><br class=""></div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Institute for Biochemistry and Molecular Biology</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">AG Carola Hunte</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Albert-Ludwigs-Universitaet Freiburg</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Stefan-Meier-Str. 17</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">D-79104 Freiburg im Breisgau</div><div style="color: rgb(136, 136, 136); font-family: 'Proxima Nova Soft'; font-size: 13px; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; margin: 0px;" class="">Germany</div></div></div></div></div></div></div></div></div></div>
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