<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div><div>Hello Chuong,</div><div><br></div><div>Thanks a lot! </div><div><br></div><div>Best,</div><div>Yue</div><div><br></div><br><div><div>On Aug 1, 2012, at 11:55 PM, Chuong wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hello,<br><br>You can dump psf file and pdb file with the command DUMP_PSF<br><a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PSF.html">http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PSF.html</a><br>and DUMP_PDB<br>http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/TOPOLOGY/DUMP_PDB.html<br><br>I think this should work:<br> &TOPOLOGY<br> CONN_FILE_NAME INT.top<br> CONNECTIVITY AMBER<br> COORD_FILE_NAME ./INT.crd<br> COORDINATE CRD<br> &DUMP_PSF<br> Filename ./INT.psf<br> &END DUMP_PSF <br> &DUMP_PDB<br> Filename ./INT.pdb<br> &END DUMP_PDB <br> &END TOPOLOGY<br><br>I used a fake run with<br>&GLOBAL<br> RUN_TYPE ENERGY<br> PRINT_LEVEL DEBUG<br>&END GLOBAL<br>just to get the psf and pdb.<br><br>Yours,<br><br>Chuong<br><br>Le jeudi 2 août 2012 01:48:51 UTC+2, Yue a écrit :<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hello,<div><br></div><div>I'm trying to get a PSF file from AMBER topology file and PDB file in order to use 'MOLNAME' keyword in CONSTRAINT section for ease. Can anyone tell me which keyword I should put into the input file to have CP2K generate a PSF file? Or can anyone tell me how to use leap2fist? Thank you!</div><div><br></div><div>Best,</div><div>Yue</div></blockquote><div><br class="webkit-block-placeholder"></div>
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