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Commit 1d75fbfc authored by John Chodera (MSKCC)'s avatar John Chodera (MSKCC)
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Fix alanine dipeptide example by including CRYST record in explicit; add... 

Fix alanine dipeptide example by including CRYST record in explicit; add .inpcrd files for explicit and implicit.
parent 7ccab818
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Showing with 3437 additions and 3020 deletions
wrappers/python/tests/systems/alanine-dipeptide-explicit.inpcrd 0 → 100644
View file @ 1d75fbfc
ACE
2269
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1.4627440 1.7200970 2.1265990 4.2142810 4.7369370 6.7496520
4.7221030 5.2350340 7.3901540 4.7456050 3.9604570 6.5735880
16.3153740 2.9074560 10.4525870 15.6105910 3.2956270 9.9340980
16.5811660 3.6024850 11.0546800 8.8850000 9.4887240 2.5149840
8.2667270 9.9536690 1.9512560 9.3973250 10.1814720 2.9319350
3.7481760 9.0163110 9.1933440 3.4151140 9.6432030 9.8354510
3.9248440 9.5424990 8.4135110 12.2615670 2.8308190 6.6609780
11.5571240 3.1193080 7.2412890 12.6227830 3.6408300 6.3009340
2.9600860 10.9843910 11.0082620 3.5774860 11.6594990 10.7267070
2.0993980 11.3931890 10.9170120 13.8778450 12.4483320 8.9237260
13.1941970 13.1182430 8.9153930 14.4172740 12.6463970 8.1582120
15.3302590 2.2762980 7.0518990 14.3827500 2.3101960 7.1834420
15.6552580 3.0901930 7.4368350 11.4137190 14.2927450 7.6382440
11.4264350 13.8889740 6.7704700 10.8612410 15.0674740 7.5343870
12.7082610 11.0143670 2.7272610 12.5978940 10.0718000 2.8522030
12.7050860 11.3759310 3.6135370 10.8122630 9.1957290 8.9665050
11.2291420 8.9817400 8.1318510 11.5362450 9.4530080 9.5373670
8.2502890 6.6408990 2.0835100 7.3232170 6.5746370 2.3123570
8.4027710 7.5789120 1.9690340 14.7584730 7.5944510 9.0581290
13.9303360 7.6637600 8.5831420 15.3535210 8.1798820 8.5897120
12.2800180 8.2029290 2.5870350 11.6612600 7.8648840 1.9396650
12.2624630 7.5589050 3.2949540 11.7226740 4.3813830 10.0036160
11.3097920 5.2067540 10.2576150 10.9902690 3.7958870 9.8112520
3.8559530 7.1673730 4.8654830 3.4516530 6.4550980 4.3700730
3.9422650 6.8226970 5.7542870 4.3241230 10.8541290 7.0294040
4.0269520 10.2486760 6.3501820 5.2741050 10.8918600 6.9183400
2.5688150 3.9416940 8.6453870 3.1202740 4.0512280 7.8707120
3.0831660 4.3154540 9.3609100 12.4126840 14.4273160 10.6917140
11.9357400 15.2345350 10.4989750 11.7288630 13.7751490 10.8443350
3.4159660 10.5922980 13.6801840 2.5188190 10.8162950 13.9275240
3.4412530 10.7157920 12.7313240 8.5660260 12.3812170 3.5624340
9.0056170 13.1236500 3.1479730 8.5047150 12.6238740 4.4863300
4.0411230 13.4058000 14.4644360 4.0126660 13.8100950 13.5972790
3.8776200 12.4768360 14.3015960 9.2576040 15.0825950 11.4903350
9.7720710 14.9933960 12.2925780 8.4145120 15.4285650 11.7831260
3.7118820 15.1479820 2.6958970 3.5361300 14.2315360 2.4826770
2.8574560 15.5067110 2.9356770 10.5006500 14.5031560 3.5533840
10.9563450 13.7220940 3.8672460 10.8399020 15.2138380 4.0975020
15.2483310 3.4330410 13.8858280 14.6327580 3.9410080 13.3573740
14.9279730 2.5328740 13.8284220 12.3102140 3.4931250 12.4817130
11.4595730 3.1937000 12.8026200 12.1503930 3.7373260 11.5700950
9.4051850 4.9933000 14.5815920 9.7305260 4.1596750 14.2418150
10.1932180 5.5161520 14.7294250 2.8142040 4.5287350 3.4766400
2.5882960 4.3124520 4.3813020 2.0334570 4.9615810 3.1312370
10.0439800 4.5350720 2.0757050 9.4448690 5.2586520 1.8920670
10.5919410 4.4727500 1.2933500 5.2541250 5.4272930 14.1426670
5.1584850 4.4867660 13.9927070 6.0973230 5.6488000 13.7474740
8.6504670 3.1714260 4.1060330 9.0434240 3.4886460 3.2929020
9.0121520 2.2926140 4.2204850 6.9596840 1.9221570 15.3657190
6.2695160 1.7293770 16.0003280 7.7029140 2.2056210 15.8981490
9.2359810 5.7620010 8.2011110 8.5040930 6.2706820 8.5501210
8.8384150 4.9449990 7.8999890 5.6737200 2.4374210 6.6063600
5.6773260 1.9964160 5.7568140 6.5688320 2.7591540 6.7135420
5.9745170 6.4975990 8.3529010 6.3415300 6.0234560 9.0990350
5.7850230 7.3717560 8.6937350 3.7644540 5.5384630 10.6713220
3.4601610 6.4176610 10.8963580 4.7191000 5.5984420 10.7070660
13.0514310 8.7410980 7.0606460 13.7713430 9.2366270 6.6702570
12.8496130 8.0628870 6.4160330 8.4333110 8.8120040 12.9475460
8.3670420 7.8915710 12.6933050 7.8038250 8.9095480 13.6620100
2.3363730 9.4126000 4.9058880 2.8542400 8.6094260 4.8515770
1.8847750 9.3505140 5.7475710 3.0221390 6.8371610 14.7024130
2.7221530 6.9828790 13.8051950 3.7932630 6.2776900 14.6097520
8.3649840 11.6340610 12.6979260 8.3794380 10.7021570 12.4798170
7.6574940 11.7200370 13.3369030 14.5761050 8.2747950 12.0447840
13.8509240 8.8676730 11.8477230 15.1036510 8.2671490 11.2461210
10.1060640 10.0008120 5.5431690 10.4584460 9.4036250 4.8833060
9.2222970 9.6752350 5.7139940 6.1923920 10.7605810 2.9502100
6.8795050 11.3075020 3.3309690 5.4056340 11.3046540 2.9851710
5.4951130 7.7651840 2.5627460 5.9513910 8.5757090 2.7887650
5.1439340 7.4474980 3.3945950 7.7983740 13.2758180 9.7919760
8.4425960 13.4817560 10.4693180 8.1613180 12.5146580 9.3390610
9.0715820 11.2790530 8.5097210 9.7138050 10.5783690 8.6229380
9.5965170 12.0588970 8.3294100 10.8453440 12.0785430 11.7133270
11.1809680 12.6652120 12.3911190 9.9253780 11.9478140 11.9431060
6.6742020 12.1276760 14.8821330 6.3538890 11.4086000 15.4267020
6.0000380 12.8031830 14.9557390 9.8895620 2.3602920 10.2458130
10.2576440 1.5398130 10.5737700 9.0293820 2.4204810 10.6613780
5.2241680 3.5945810 2.4703570 4.5157830 4.0632150 2.9117180
5.5086160 2.9367820 3.1048760 6.8497610 5.0142510 10.4696100
7.3482860 5.4888330 11.1347950 6.9920560 4.0906030 10.6766130
6.3433900 15.5551770 3.1827340 6.5975400 15.5173160 2.2606710
5.3946380 15.4285100 3.1755590 12.3486480 6.4743650 4.7585850
11.4076620 6.4893880 4.9333540 12.6630550 5.6879610 5.2046150
14.3512060 13.6452500 6.4340110 14.4759480 14.4683670 6.9063920
15.2177620 13.4343230 6.0864260 1.8229590 15.7383710 6.1057240
2.5592070 15.1899170 6.3765810 2.2070510 16.6039720 5.9663230
9.6652500 11.0309650 15.2418230 9.0590660 11.0541250 14.5013980
9.3606610 10.2992690 15.7785480 11.0952870 14.7589940 13.8527640
12.0474620 14.6747960 13.8027880 10.9481090 15.4231650 14.5261430
5.6023620 8.8174230 13.7714390 4.8369290 9.3859230 13.6869060
5.7839580 8.5250440 12.8782620 12.7446970 10.5479560 14.3289410
13.4856440 10.8855320 13.8256870 11.9819650 10.7171620 13.7759180
2.5214570 4.1324930 13.1003430 1.9911030 3.6415880 12.4726770
3.1902640 4.5609130 12.5661360 11.4192630 8.5994390 12.8644620
11.8333650 8.7539470 13.7135040 10.4843630 8.7249610 13.0270400
11.8914800 5.9390550 14.8683770 12.4735570 5.1842870 14.7804250
12.0676570 6.4697990 14.0915250 6.1807860 8.5514870 10.8340550
6.5995970 9.3947600 10.6616790 5.2616490 8.6886910 10.6047330
8.5171760 6.2831050 12.2178390 8.6367970 5.6872190 12.9573230
9.3765760 6.3200740 11.7979690 10.8559660 6.8368240 10.7940900
10.3294880 7.3610860 10.1906040 11.1991000 7.4695630 11.4250630
4.0315280 14.8567880 11.9498280 3.4936370 15.5813940 11.6306980
4.2849240 14.3798220 11.1595620 5.2840530 2.8252400 13.4754210
5.8740220 2.5168250 14.1632030 4.4660770 2.3532150 13.6314110
10.1033960 2.4418210 13.7087230 9.4149480 1.7799750 13.6437220
10.8239980 1.9956480 14.1535690 6.8877490 16.0919090 12.2084930
6.8136190 16.9954230 12.5157300 5.9856330 15.7730990 12.1807000
2.8866700 11.7502690 3.1720520 2.5862240 11.6267660 4.0724430
2.7804190 10.8911280 2.7636250 16.1175050 9.1296670 5.2223330
16.4883880 8.3463990 4.8159300 16.7576980 9.8185770 5.0440630
13.1008810 10.5133250 10.6353650 12.2868650 10.9430410 10.8979440
13.5083010 11.1251660 10.0222700 15.0599590 6.5049930 2.5283350
14.6843190 5.7377860 2.0964640 14.3302710 6.8872630 3.0158280
14.4499210 5.6521450 12.1622870 14.2185300 5.4234200 11.2620820
14.7103760 6.5721000 12.1167760 14.3350550 4.7307420 5.8290590
14.8588030 4.2370070 5.1980760 14.9209970 4.8657780 6.5738160
14.5140270 4.8147290 9.3510140 13.5642980 4.7810830 9.4655130
14.6953280 5.7247400 9.1159910 13.8250520 3.9880770 1.7683000
14.3209640 3.7551640 2.5531880 13.6266590 3.1492610 1.3520640
15.2537680 2.6241720 4.3020680 15.1436960 2.4697760 5.2402950
16.0145270 2.0962660 4.0596090 13.1584860 15.2651850 4.1621920
13.7543930 14.9436420 3.4856340 13.4163010 14.7923670 4.9535190
4.7653460 13.2529350 9.9122270 4.5244820 13.5203910 9.0252790
5.7056100 13.4235080 9.9673130 16.0257620 15.2723730 10.7132910
15.5315900 15.6692600 9.9960040 15.4170910 14.6472940 11.1070190
13.7097070 15.9147150 7.9919650 13.2500040 16.6662960 7.6177670
13.0809530 15.1953620 7.9334450 4.1392790 14.2235390 7.1667780
4.6557810 13.6122750 6.6416040 4.7890170 14.7264170 7.6578790
6.8788290 15.1143880 7.9936760 7.1666100 14.8598180 7.1169770
7.3911510 14.5621240 8.5842330 6.9460650 16.0359980 15.3604960
7.8727960 15.8004250 15.4040920 6.9311080 16.8631980 14.8790990
15.1805710 15.5785550 2.3579210 15.3557900 14.8923290 1.7140130
14.4827280 16.1032600 1.9655880
32.8528630 32.8616480 31.8550980 90.0000000 90.0000000 90.0000000
wrappers/python/tests/systems/alanine-dipeptide-explicit.pdb
View file @ 1d75fbfc
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wrappers/python/tests/systems/alanine-dipeptide-implicit.inpcrd 0 → 100644
View file @ 1d75fbfc
ACE
22
2.0000010 1.0000000 -0.0000013 2.0000010 2.0900000 0.0000001
1.4862640 2.4538490 0.8898240 1.4862590 2.4538520 -0.8898200
3.4274200 2.6407950 -0.0000030 4.3905800 1.8774060 -0.0000066
3.5553754 3.9696488 -0.0000031 2.7331200 4.5561601 -0.0000013
4.8532621 4.6139253 -0.0000043 5.4075960 4.3155388 0.8898152
5.6613044 4.2208425 -1.2321480 5.1232615 4.5213630 -2.1312016
6.6304840 4.7189354 -1.2057907 5.8085401 3.1408724 -1.2413850
4.7126759 6.1294185 0.0000014 3.6006445 6.6527027 0.0000062
5.8460533 6.8348833 0.0000025 6.7370014 6.3591620 -0.0000004
5.8460551 8.2838837 0.0000062 4.8185761 8.6477349 0.0000104
6.3597984 8.6477313 0.8898283 6.3597900 8.6477354 -0.8898187
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