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<DIV>hi everyone,<BR><BR>I;m using umbrella sampling to calculate PMF<BR><BR>My system is DPPC + water + <SPAN class=t_tag onclick=tagshow(event) href="tag.php?name=protein">protein</SPAN><BR>In pull.ppa, I set runtype = umbrella ，reftype = com_t0，<BR>K1 = 5000 ，Pos1 = 0.0 0.0 6.0 <BR><BR>However this came out when I finally type mdrun :</DIV>
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<DIV><BR>Reading parameter file pull.ppa<BR>' for variable verbose, using 'no'<BR>Next time use one of : 'no' 'yes'<BR>' for variable runtype, using 'afm'<BR>Next time use one of : 'afm' 'constraint' 'umbrella'<BR>' for variable reftype, using 'com'<BR>Next time use one of ; 'com' 'com_t0' 'dynamic' 'dynamic_t0'</DIV>
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<DIV>——————————————————————————————<BR>program mdrun, VERSION 3.3.3<BR>source code file: pullinit.c, line: 215<BR><BR>Fatal error:<BR>in the index fileGN<BR>——————————————————————————————<BR><BR>It seems that mdrun doesn't recognize what I set in pull.ppa</DIV>
<DIV>And I don't know what's wrong with my index file, it looks all right to me.</DIV>
<DIV>So, can any body tell me what is going on?</DIV>
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<DIV>Thanks!</DIV></TD></TR></TBODY></TABLE></DIV></td></tr></table><br>
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