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amberÀïÓÃevbµÄÁ¦³¡È¥ÅÜÖÊ×Ó×ªÒÆµÄminimization
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amberÀï ¿ÉÒÔÓÃevbµÄÁ¦³¡È¥ÅÜÖÊ×Ó×ªÒÆµÄminimizationÂð£¿ÓÐÈË×ö¹ýô£¿ÎªÊ²Ã´ÎÒµÄÊä³öÎļþ mr.out mp.out evbout ¾ùûÅÜÍê¾ÍÍ£Ö¹ÁË£¬¶øÇÒ×îºó˵£º NSTEP ENERGY RMS GMAX NAME NUMBER 114 -8.0177E+05 6.1213E+02 9.4146E+02 C3 2496 BOND = 77.0831 ANGLE = 71.0967 DIHED = 2.4167 VDWAALS = -341.7512 EEL = -801614.2095 HBOND = 0.0000 1-4 VDW = 37.4290 1-4 EEL = 0.3277 RESTRAINT = 0.0000 ... RESTARTED DUE TO LINMIN FAILURE ... ***** REPEATED LINMIN FAILURE ***** ***** SEE http://ambermd.org/Questions/linmin.html FOR MORE INFO ***** ÇëÎÊÕâÊÇÔõô»ØÊÂÄØ£¿ÎªÊ²Ã´»á³öÏÖfailureÄØ£¿ ÎÒµÄinputÎļþ ÈçÏ£º dhfrc1 nvt &cntrl ievb=1, imin=1, maxcyc=400, ntmin=1, ncyc=200, irest = 0, ntx=1, cut=12.0, ntpr = 1, ntave=1, ntwr = 1, ntwx = 1, ntwe = 1, ibelly=1, bellymask="@2614", / &ewald nfft1 = 120, nfft2 = 120, nfft3 = 120, / |
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