Project ID: plumID:21.046
Source: WT-metaD.a03ws/plumed2.dat
Originally used with PLUMED version: 2.3
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

WHOLEMOLECULES ENTITY0=5,12,24,43,54,61,78,89,100,119,131,142,157,183,195,205,219,230,241,248,258,277,284,295,307,326,333,345,355,372,383,398,413,425,442,461,478,488,498,514,528,545,556,575,590,604,620,644,658,670,689,711,725,740,747,769

all:  GROUP     ATOMS=5,12,24,43,54,61,78,89,100,119,131,142,157,183,195,205,219,230,241,248,258,277,284,295,307,326,333,345,355,372,383,398,413,425,442,461,478,488,498,514,528,545,556,575,590,604,620,644,658,670,689,711,725,740,747,769

rg:   GYRATION  ATOMS=all
UPPER_WALLS ARG=rg AT=3.5 KAPPA=1000.0 LABEL=uwall
LOWER_WALLS ARG=rg AT=0.8 KAPPA=1000.0 LABEL=lwall

ALPHABETA ...
ATOMS1=1,5,8,10    REFERENCE=-0.78540
ATOMS2=10,12,20,22
ATOMS3=22,24,39,41
ATOMS4=41,43,50,52
ATOMS5=52,54,57,59
ATOMS6=59,61,74,76
ATOMS7=76,78,85,87
ATOMS8=87,89,96,98
ATOMS9=98,100,113,115
ATOMS10=115,119,127,129
ATOMS11=129,131,138,140
ATOMS12=140,142,153,155
ATOMS13=155,157,177,179
ATOMS14=179,183,191,193
ATOMS15=193,195,201,203
ATOMS16=203,205,215,217
ATOMS17=217,219,226,228
ATOMS18=228,230,237,239
ATOMS19=239,241,244,246
ATOMS20=246,248,254,256
ATOMS21=256,258,273,275
ATOMS22=275,277,280,282
ATOMS23=282,284,291,293
ATOMS24=293,295,303,305
ATOMS25=305,307,322,324
ATOMS26=324,326,329,331
ATOMS27=331,333,341,343
ATOMS28=343,345,351,353
ATOMS29=353,355,368,370
ATOMS30=370,372,379,381
ATOMS31=381,383,394,396
ATOMS32=396,398,409,411
ATOMS33=411,413,421,423
ATOMS34=423,425,438,440
ATOMS35=440,442,457,459
ATOMS36=459,461,474,476
ATOMS37=476,478,484,486
ATOMS38=486,488,494,496
ATOMS39=496,498,510,512
ATOMS40=512,514,524,526
ATOMS41=526,528,541,543
ATOMS42=543,545,552,554
ATOMS43=554,556,571,573
ATOMS44=573,575,586,588
ATOMS45=588,590,600,602
ATOMS46=602,604,616,618
ATOMS47=618,620,640,642
ATOMS48=642,644,654,656
ATOMS49=656,658,666,668
ATOMS50=668,670,685,687
ATOMS51=687,689,707,709
ATOMS52=709,711,721,723
ATOMS53=723,725,736,738
ATOMS54=738,740,743,745
ATOMS55=745,747,765,767
 LABEL=ab
... ALPHABETA

METAD ...
  LABEL=meta
  ARG=rg,ab SIGMA=0.2,1.0 HEIGHT=0.5 PACE=1000
  BIASFACTOR=4 TEMP=298
... METAD

PRINT ARG=rg,ab,meta.bias STRIDE=1000 FILE=COLVAR

ENDPLUMED

# original input file with plumed 1 syntax follows

HILLS HEIGHT 0.5  W_STRIDE 1000 RESTART 

WELLTEMPERED SIMTEMP 298  BIASFACTOR 4 

#PTMETAD

PRINT W_STRIDE 1000

ALIGN_ATOMS LIST </span>


#CV1 Rg CA

RGYR LIST  SIGMA 0.2</span>

#CV4
ALPHABETA NDIH 55 SIGMA 1.0
1    5    8    10    -0.78540
10    12    20    22    -0.78540
22    24    39    41    -0.78540
41    43    50    52    -0.78540
52    54    57    59    -0.78540
59    61    74    76    -0.78540
76    78    85    87    -0.78540
87    89    96    98    -0.78540
98    100    113    115    -0.78540
115    125    127    129    -0.78540
129    131    138    140    -0.78540
140    142    153    155    -0.78540
155    157    177    179    -0.78540
179    189    191    193    -0.78540
193    195    201    203    -0.78540
203    205    215    217    -0.78540
217    219    226    228    -0.78540
228    230    237    239    -0.78540
239    241    244    246    -0.78540
246    248    254    256    -0.78540
256    258    273    275    -0.78540
275    277    280    282    -0.78540
282    284    291    293    -0.78540
293    295    303    305    -0.78540
305    307    322    324    -0.78540
324    326    329    331    -0.78540
331    333    341    343    -0.78540
343    345    351    353    -0.78540
353    355    368    370    -0.78540
370    372    379    381    -0.78540
381    383    394    396    -0.78540
396    398    409    411    -0.78540
411    413    421    423    -0.78540
423    425    438    440    -0.78540
440    442    457    459    -0.78540
459    461    474    476    -0.78540
476    478    484    486    -0.78540
486    488    494    496    -0.78540
496    498    510    512    -0.78540
512    514    524    526    -0.78540
526    528    541    543    -0.78540
543    545    552    554    -0.78540
554    556    571    573    -0.78540
573    575    586    588    -0.78540
588    590    600    602    -0.78540
602    604    616    618    -0.78540
618    620    640    642    -0.78540
642    644    654    656    -0.78540
656    658    666    668    -0.78540
668    670    685    687    -0.78540
687    689    707    709    -0.78540
709    711    721    723    -0.78540
723    725    736    738    -0.78540
738    740    743    745    -0.78540
745    747    765    767    -0.78540

#UWALL CV 1 LIMIT 2.2 KAPPA 1000.0
#UWALL CV 2 LIMIT 0.6 KAPPA 1000.0
LWALL CV 1 LIMIT 0.8 KAPPA 1000.0
UWALL CV 1 LIMIT 3.5 KAPPA 1000.0 

all->
5
12
24
43
54
61
78
89
100
125
131
142
157
189
195
205
219
230
241
248
258
277
284
295
307
326
333
345
355
372
383
398
413
425
442
461
478
488
498
514
528
545
556
575
590
604
620
644
658
670
689
711
725
740
747
769
all<-


ENDMETA
</pre>