Re: [AMBER] fitpkaeo.py not reading input from cestats

From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
Date: Sat, 17 Jul 2021 21:55:52 -0400

Hello Vinicius,

Thank you very much for the quick programming fix!

Best,
Matthew

> On Jul 17, 2021, at 9:35 PM, Cruzeiro, Vinicius <vcruzeiro.UCSD.EDU> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> Hello Matthew,
>
> There is a formatting change in cestats when the residue number is higher than 999 which causes fitpkaeo.py to crash. I have fixed this issue in the Amber repo, so in future Amber releases this will not be a problem anymore.
>
> Here are the three lines you need to change in fitpkaeo.py at your end to fix this issue:
>
> diff --git a/AmberTools/src/etc/fitpkaeo.py b/AmberTools/src/etc/fitpkaeo.py
> index f425016cc7..084e44c07e 100644
> --- a/AmberTools/src/etc/fitpkaeo.py
> +++ b/AmberTools/src/etc/fitpkaeo.py
> .. -134,7 +134,7 .. def main(opt):
> # Counting the number of residues
> cnt=0
> while True:
> - words = input_stream[cnt+1].strip().split()
> + words = input_stream[cnt+1].strip().replace(":"," :").split()
> if (len(words)>0):
> if (not words[3]=="Offset"):
> break
> .. -150,9 +150,9 .. def main(opt):
> for i in range(nxlines):
> for res in range(nres):
> if (mode==0):
> - allyvals[i,res] = float(input_stream[i*(nres+3)+1+res].strip().split()[9])
> + allyvals[i,res] = float(input_stream[i*(nres+3)+1+res].strip().replace(":"," :").split()[9])
> else:
> - allyvals[i,res] = float(input_stream[i*(nres+3)+1+res].strip().split()[12])
> + allyvals[i,res] = float(input_stream[i*(nres+3)+1+res].strip().replace(":"," :").split()[12])
> if (i==0):
> resnames.append(input_stream[1+res].split(":")[0].strip())
>
> And this is what I got for the fits using your data:
>
> HEH 1268: Eo = -0.144499 (+- 0.009089 ) V; Hill coefficient = 0.823 (+- 0.217 ); Temperature = 300.00 K
> HEH 1271: Eo = -0.289143 (+- 0.001061 ) V; Hill coefficient = 1.498 (+- 0.066 ); Temperature = 300.00 K
> HEH 1274: Eo = -0.262173 (+- 0.003285 ) V; Hill coefficient = 0.881 (+- 0.091 ); Temperature = 300.00 K
> HEH 1277: Eo = -0.189616 (+- 0.007432 ) V; Hill coefficient = 1.285 (+- 0.354 ); Temperature = 300.00 K
> HEH 1280: Eo = -0.096053 (+- 0.001648 ) V; Hill coefficient = 1.294 (+- 0.129 ); Temperature = 300.00 K
> HEH 1283: Eo = -0.291740 (+- 0.000766 ) V; Hill coefficient = 1.081 (+- 0.027 ); Temperature = 300.00 K
> HEH 1286: Eo = -0.097716 (+- 0.004714 ) V; Hill coefficient = 0.818 (+- 0.113 ); Temperature = 300.00 K
> HEH 1289: Eo = -0.283159 (+- 0.001964 ) V; Hill coefficient = 1.577 (+- 0.180 ); Temperature = 300.00 K
> HEH 1292: Eo = -0.277233 (+- 0.003259 ) V; Hill coefficient = 0.964 (+- 0.112 ); Temperature = 300.00 K
> HEH 1295: Eo = -0.219338 (+- 0.002741 ) V; Hill coefficient = 0.724 (+- 0.049 ); Temperature = 300.00 K
> HEH 1298: Eo = -0.123535 (+- 0.001203 ) V; Hill coefficient = 1.577 (+- 0.065 ); Temperature = 300.00 K
> HEH 1301: Eo = -0.230605 (+- 0.000916 ) V; Hill coefficient = 1.518 (+- 0.055 ); Temperature = 300.00 K
> HEH 1304: Eo = -0.158801 (+- 0.001925 ) V; Hill coefficient = 0.952 (+- 0.063 ); Temperature = 300.00 K
> HEH 1307: Eo = -0.265464 (+- 0.004811 ) V; Hill coefficient = 0.909 (+- 0.145 ); Temperature = 300.00 K
> HEH 1310: Eo = -0.294483 (+- 0.004601 ) V; Hill coefficient = 1.231 (+- 0.191 ); Temperature = 300.00 K
> HEH 1313: Eo = -0.203591 (+- 0.001293 ) V; Hill coefficient = 0.858 (+- 0.034 ); Temperature = 300.00 K
> HEH 1316: Eo = -0.180385 (+- 0.000649 ) V; Hill coefficient = 1.219 (+- 0.026 ); Temperature = 300.00 K
> HEH 1319: Eo = -0.267308 (+- 0.000969 ) V; Hill coefficient = 1.201 (+- 0.064 ); Temperature = 300.00 K
>
> I hope this helps,
> Best,
>
> Vinícius Wilian D. Cruzeiro, PhD
> Postdoctoral Researcher
> San Diego Supercomputer Center
> Department of Chemistry and Biochemistry
> University of California, San Diego
> Voice: +1(858)246-5584
> Twitter: .vwcruzeiro
> ________________________________
> From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
> Sent: Saturday, July 17, 2021 6:22 PM
> To: AMBER Mailing List <amber.ambermd.org>
> Subject: Re: [AMBER] fitpkaeo.py not reading input from cestats
>
> Hello Vinicius,
>
> Yes, I ran at 6 different redox potentials, but truncated the output in my original message. Below is the entirety of what I am piping to fitpkaeo.py.
>
> Redox potential is -0.03000 V, temperature is 300.00 K
> HEH 1268: Offset -0.13262 V Pred Eo -0.16262 V Frac Redu 0.00588 Transitions 840
> HEH 1271: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
> HEH 1274: Offset -0.17568 V Pred Eo -0.20568 V Frac Redu 0.00112 Transitions 160
> HEH 1277: Offset -0.16433 V Pred Eo -0.19433 V Frac Redu 0.00173 Transitions 248
> HEH 1280: Offset -0.06561 V Pred Eo -0.09561 V Frac Redu 0.07324 Transitions 7284
> HEH 1283: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
> HEH 1286: Offset -0.08489 V Pred Eo -0.11489 V Frac Redu 0.03614 Transitions 4936
> HEH 1289: Offset -0.19174 V Pred Eo -0.22174 V Frac Redu 0.00060 Transitions 86
> HEH 1292: Offset -0.15631 V Pred Eo -0.18631 V Frac Redu 0.00236 Transitions 338
> HEH 1295: Offset -0.17877 V Pred Eo -0.20877 V Frac Redu 0.00099 Transitions 142
> HEH 1298: Offset -0.11424 V Pred Eo -0.14424 V Frac Redu 0.01190 Transitions 1626
> HEH 1301: Offset -0.21028 V Pred Eo -0.24028 V Frac Redu 0.00029 Transitions 42
> HEH 1304: Offset -0.15182 V Pred Eo -0.18182 V Frac Redu 0.00281 Transitions 402
> HEH 1307: Offset -0.18585 V Pred Eo -0.21585 V Frac Redu 0.00075 Transitions 108
> HEH 1310: Offset -0.20105 V Pred Eo -0.23105 V Frac Redu 0.00042 Transitions 60
> HEH 1313: Offset -0.15855 V Pred Eo -0.18855 V Frac Redu 0.00217 Transitions 310
> HEH 1316: Offset -0.13598 V Pred Eo -0.16598 V Frac Redu 0.00517 Transitions 740
> HEH 1319: Offset -0.17701 V Pred Eo -0.20701 V Frac Redu 0.00106 Transitions 152
>
> Average total molecular reduction: 36.14699
> Redox potential is -0.09000 V, temperature is 300.00 K
> HEH 1268: Offset -0.07337 V Pred Eo -0.16337 V Frac Redu 0.05530 Transitions 5714
> HEH 1271: Offset -0.16675 V Pred Eo -0.25675 V Frac Redu 0.00158 Transitions 192
> HEH 1274: Offset -0.12245 V Pred Eo -0.21245 V Frac Redu 0.00869 Transitions 1058
> HEH 1277: Offset -0.10420 V Pred Eo -0.19420 V Frac Redu 0.01745 Transitions 2064
> HEH 1280: Offset -0.00896 V Pred Eo -0.09896 V Frac Redu 0.41420 Transitions 15317
> HEH 1283: Offset -0.16141 V Pred Eo -0.25141 V Frac Redu 0.00194 Transitions 236
> HEH 1286: Offset -0.00084 V Pred Eo -0.09084 V Frac Redu 0.49183 Transitions 24234
> HEH 1289: Offset -0.15890 V Pred Eo -0.24890 V Frac Redu 0.00214 Transitions 260
> HEH 1292: Offset -0.14433 V Pred Eo -0.23433 V Frac Redu 0.00375 Transitions 456
> HEH 1295: Offset -0.12689 V Pred Eo -0.21689 V Frac Redu 0.00733 Transitions 888
> HEH 1298: Offset -0.05336 V Pred Eo -0.14336 V Frac Redu 0.11266 Transitions 8434
> HEH 1301: Offset -0.12701 V Pred Eo -0.21701 V Frac Redu 0.00730 Transitions 828
> HEH 1304: Offset -0.05463 V Pred Eo -0.14463 V Frac Redu 0.10783 Transitions 10690
> HEH 1307: Offset -0.12784 V Pred Eo -0.21784 V Frac Redu 0.00707 Transitions 860
> HEH 1310: Offset -0.14456 V Pred Eo -0.23456 V Frac Redu 0.00371 Transitions 450
> HEH 1313: Offset -0.10923 V Pred Eo -0.19923 V Frac Redu 0.01441 Transitions 1722
> HEH 1316: Offset -0.09772 V Pred Eo -0.18772 V Frac Redu 0.02232 Transitions 2700
> HEH 1319: Offset -0.13756 V Pred Eo -0.22756 V Frac Redu 0.00486 Transitions 592
>
> Average total molecular reduction: 37.28436
> Redox potential is -0.15000 V, temperature is 300.00 K
> HEH 1268: Offset 0.01560 V Pred Eo -0.13440 V Frac Redu 0.64641 Transitions 19185
> HEH 1271: Offset -0.13466 V Pred Eo -0.28466 V Frac Redu 0.00544 Transitions 622
> HEH 1274: Offset -0.06002 V Pred Eo -0.21002 V Frac Redu 0.08935 Transitions 9620
> HEH 1277: Offset -0.05903 V Pred Eo -0.20903 V Frac Redu 0.09252 Transitions 8710
> HEH 1280: Offset 0.08177 V Pred Eo -0.06823 V Frac Redu 0.95942 Transitions 3890
> HEH 1283: Offset -0.14515 V Pred Eo -0.29515 V Frac Redu 0.00363 Transitions 420
> HEH 1286: Offset 0.03444 V Pred Eo -0.11556 V Frac Redu 0.79123 Transitions 14981
> HEH 1289: Offset -0.12689 V Pred Eo -0.27689 V Frac Redu 0.00733 Transitions 824
> HEH 1292: Offset -0.08661 V Pred Eo -0.23661 V Frac Redu 0.03389 Transitions 3870
> HEH 1295: Offset -0.05760 V Pred Eo -0.20760 V Frac Redu 0.09727 Transitions 9120
> HEH 1298: Offset 0.04212 V Pred Eo -0.10788 V Frac Redu 0.83608 Transitions 10395
> HEH 1301: Offset -0.09190 V Pred Eo -0.24190 V Frac Redu 0.02779 Transitions 3110
> HEH 1304: Offset -0.01036 V Pred Eo -0.16036 V Frac Redu 0.40112 Transitions 20430
> HEH 1307: Offset -0.08284 V Pred Eo -0.23284 V Frac Redu 0.03900 Transitions 4056
> HEH 1310: Offset -0.10194 V Pred Eo -0.25194 V Frac Redu 0.01902 Transitions 2200
> HEH 1313: Offset -0.04595 V Pred Eo -0.19595 V Frac Redu 0.14461 Transitions 12202
> HEH 1316: Offset -0.03746 V Pred Eo -0.18746 V Frac Redu 0.19013 Transitions 17462
> HEH 1319: Offset -0.10121 V Pred Eo -0.25121 V Frac Redu 0.01955 Transitions 2210
>
> Average total molecular reduction: 40.40379
> Redox potential is -0.21000 V, temperature is 300.00 K
> HEH 1268: Offset 0.02964 V Pred Eo -0.18036 V Frac Redu 0.75887 Transitions 16357
> HEH 1271: Offset -0.09059 V Pred Eo -0.30059 V Frac Redu 0.02920 Transitions 2619
> HEH 1274: Offset -0.04804 V Pred Eo -0.25804 V Frac Redu 0.13491 Transitions 10068
> HEH 1277: Offset 0.03056 V Pred Eo -0.17944 V Frac Redu 0.76531 Transitions 12879
> HEH 1280: Offset 0.12553 V Pred Eo -0.08447 V Frac Redu 0.99228 Transitions 782
> HEH 1283: Offset -0.10751 V Pred Eo -0.31751 V Frac Redu 0.01539 Transitions 1572
> HEH 1286: Offset 0.09274 V Pred Eo -0.11726 V Frac Redu 0.97307 Transitions 2620
> HEH 1289: Offset -0.07285 V Pred Eo -0.28285 V Frac Redu 0.05637 Transitions 4782
> HEH 1292: Offset -0.04982 V Pred Eo -0.25982 V Frac Redu 0.12708 Transitions 10552
> HEH 1295: Offset -0.00344 V Pred Eo -0.21344 V Frac Redu 0.46674 Transitions 19579
> HEH 1298: Offset 0.08964 V Pred Eo -0.12036 V Frac Redu 0.96974 Transitions 2748
> HEH 1301: Offset -0.03157 V Pred Eo -0.24157 V Frac Redu 0.22775 Transitions 16531
> HEH 1304: Offset 0.05346 V Pred Eo -0.15654 V Frac Redu 0.88775 Transitions 9042
> HEH 1307: Offset -0.03960 V Pred Eo -0.24960 V Frac Redu 0.17771 Transitions 11382
> HEH 1310: Offset -0.05097 V Pred Eo -0.26097 V Frac Redu 0.12220 Transitions 9761
> HEH 1313: Offset 0.00554 V Pred Eo -0.20446 V Frac Redu 0.55336 Transitions 18176
> HEH 1316: Offset 0.03655 V Pred Eo -0.17345 V Frac Redu 0.80435 Transitions 16262
> HEH 1319: Offset -0.06458 V Pred Eo -0.27458 V Frac Redu 0.07600 Transitions 7726
>
> Average total molecular reduction: 44.13807
> Redox potential is -0.27000 V, temperature is 300.00 K
> HEH 1268: Offset 0.09714 V Pred Eo -0.17286 V Frac Redu 0.97719 Transitions 2222
> HEH 1271: Offset -0.02900 V Pred Eo -0.29900 V Frac Redu 0.24570 Transitions 15080
> HEH 1274: Offset 0.00610 V Pred Eo -0.26390 V Frac Redu 0.55871 Transitions 21971
> HEH 1277: Offset 0.03789 V Pred Eo -0.23211 V Frac Redu 0.81240 Transitions 11366
> HEH 1280: Offset 0.18058 V Pred Eo -0.08942 V Frac Redu 0.99908 Transitions 106
> HEH 1283: Offset -0.02286 V Pred Eo -0.29286 V Frac Redu 0.29229 Transitions 20637
> HEH 1286: Offset 0.14059 V Pred Eo -0.12941 V Frac Redu 0.99567 Transitions 494
> HEH 1289: Offset -0.02135 V Pred Eo -0.29135 V Frac Redu 0.30456 Transitions 17117
> HEH 1292: Offset -0.01034 V Pred Eo -0.28034 V Frac Redu 0.40128 Transitions 19070
> HEH 1295: Offset 0.03237 V Pred Eo -0.23763 V Frac Redu 0.77770 Transitions 12150
> HEH 1298: Offset 0.12765 V Pred Eo -0.14235 V Frac Redu 0.99288 Transitions 790
> HEH 1301: Offset 0.06059 V Pred Eo -0.20941 V Frac Redu 0.91244 Transitions 8708
> HEH 1304: Offset 0.10575 V Pred Eo -0.16425 V Frac Redu 0.98355 Transitions 1832
> HEH 1307: Offset -0.00115 V Pred Eo -0.27115 V Frac Redu 0.48891 Transitions 21374
> HEH 1310: Offset -0.03312 V Pred Eo -0.30312 V Frac Redu 0.21735 Transitions 16024
> HEH 1313: Offset 0.05849 V Pred Eo -0.21151 V Frac Redu 0.90572 Transitions 6958
> HEH 1316: Offset 0.09426 V Pred Eo -0.17574 V Frac Redu 0.97458 Transitions 2908
> HEH 1319: Offset 0.00260 V Pred Eo -0.26740 V Frac Redu 0.52512 Transitions 28072
>
> Average total molecular reduction: 48.36513
> Redox potential is -0.33000 V, temperature is 300.00 K
> HEH 1268: Offset 0.13012 V Pred Eo -0.19988 V Frac Redu 0.99352 Transitions 784
> HEH 1271: Offset 0.06241 V Pred Eo -0.26759 V Frac Redu 0.91789 Transitions 8879
> HEH 1274: Offset 0.06628 V Pred Eo -0.26372 V Frac Redu 0.92850 Transitions 8288
> HEH 1277: Offset 0.08485 V Pred Eo -0.24515 V Frac Redu 0.96381 Transitions 4034
> HEH 1280: Offset 0.20601 V Pred Eo -0.12399 V Frac Redu 0.99965 Transitions 42
> HEH 1283: Offset 0.04061 V Pred Eo -0.28939 V Frac Redu 0.82792 Transitions 15342
> HEH 1286: Offset 0.15883 V Pred Eo -0.17117 V Frac Redu 0.99786 Transitions 260
> HEH 1289: Offset 0.07972 V Pred Eo -0.25028 V Frac Redu 0.95622 Transitions 5035
> HEH 1292: Offset 0.06086 V Pred Eo -0.26914 V Frac Redu 0.91326 Transitions 9047
> HEH 1295: Offset 0.08115 V Pred Eo -0.24885 V Frac Redu 0.95848 Transitions 4608
> HEH 1298: Offset 0.17206 V Pred Eo -0.15794 V Frac Redu 0.99871 Transitions 156
> HEH 1301: Offset 0.12108 V Pred Eo -0.20892 V Frac Redu 0.99084 Transitions 1112
> HEH 1304: Offset 0.17486 V Pred Eo -0.15514 V Frac Redu 0.99885 Transitions 140
> HEH 1307: Offset 0.10226 V Pred Eo -0.22774 V Frac Redu 0.98122 Transitions 2256
> HEH 1310: Offset 0.04659 V Pred Eo -0.28341 V Frac Redu 0.85842 Transitions 14754
> HEH 1313: Offset 0.08178 V Pred Eo -0.24822 V Frac Redu 0.95943 Transitions 4604
> HEH 1316: Offset 0.14426 V Pred Eo -0.18574 V Frac Redu 0.99624 Transitions 456
> HEH 1319: Offset 0.08567 V Pred Eo -0.24433 V Frac Redu 0.96490 Transitions 4170
>
> Average total molecular reduction: 53.20574
> Redox potential is -0.39000 V, temperature is 300.00 K
> HEH 1268: Offset 0.18261 V Pred Eo -0.20739 V Frac Redu 0.99915 Transitions 124
> HEH 1271: Offset 0.10374 V Pred Eo -0.28626 V Frac Redu 0.98224 Transitions 2558
> HEH 1274: Offset 0.12977 V Pred Eo -0.26023 V Frac Redu 0.99344 Transitions 952
> HEH 1277: Offset 0.14185 V Pred Eo -0.24815 V Frac Redu 0.99588 Transitions 598
> HEH 1280: Offset 0.27141 V Pred Eo -0.11859 V Frac Redu 0.99997 Transitions 4
> HEH 1283: Offset 0.10951 V Pred Eo -0.28049 V Frac Redu 0.98574 Transitions 2016
> HEH 1286: Offset 0.22301 V Pred Eo -0.16699 V Frac Redu 0.99982 Transitions 26
> HEH 1289: Offset 0.11709 V Pred Eo -0.27291 V Frac Redu 0.98933 Transitions 1548
> HEH 1292: Offset 0.12517 V Pred Eo -0.26483 V Frac Redu 0.99217 Transitions 1130
> HEH 1295: Offset 0.13410 V Pred Eo -0.25590 V Frac Redu 0.99444 Transitions 806
> HEH 1298: Offset 0.22733 V Pred Eo -0.16267 V Frac Redu 0.99985 Transitions 22
> HEH 1301: Offset 0.20941 V Pred Eo -0.18059 V Frac Redu 0.99970 Transitions 44
> HEH 1304: Offset 0.18977 V Pred Eo -0.20023 V Frac Redu 0.99935 Transitions 94
> HEH 1307: Offset 0.14518 V Pred Eo -0.24482 V Frac Redu 0.99637 Transitions 524
> HEH 1310: Offset 0.11750 V Pred Eo -0.27250 V Frac Redu 0.98949 Transitions 1524
> HEH 1313: Offset 0.12668 V Pred Eo -0.26332 V Frac Redu 0.99261 Transitions 1070
> HEH 1316: Offset 0.23902 V Pred Eo -0.15098 V Frac Redu 0.99990 Transitions 14
> HEH 1319: Offset 0.13265 V Pred Eo -0.25735 V Frac Redu 0.99413 Transitions 852
>
> Average total molecular reduction: 53.90357
>
> Best,
> Matthew
>
>
>> On Jul 17, 2021, at 9:17 PM, Cruzeiro, Vinicius <vcruzeiro.UCSD.EDU> wrote:
>>
>> *Message sent from a system outside of UConn.*
>>
>>
>> Hello Matthew,
>>
>> Your output from cestats seems to be for a single redox value, is this correct? If so, you need to have more redox potential values for the fitting.
>>
>> Best,
>>
>> Vinícius Wilian D. Cruzeiro, PhD
>> Postdoctoral Researcher
>> San Diego Supercomputer Center
>> Department of Chemistry and Biochemistry
>> University of California, San Diego
>> Voice: +1(858)246-5584
>> Twitter: .vwcruzeiro
>> ________________________________
>> From: Matthew Guberman-Pfeffer <matthew.guberman-pfeffer.uconn.edu>
>> Sent: Saturday, July 17, 2021 3:40 PM
>> To: AMBER Mailing List <amber.ambermd.org>
>> Subject: [AMBER] fitpkaeo.py not reading input from cestats
>>
>> Dear Amber Community,
>>
>> fitpkaeo.py is not working for output from cestats like the below. I was able to figure out that fitpkaeo.py is not parsing the input stream correctly, and thinks there are zero residues. When I tinker with the code, I can get it to recognize that there are 18 residues, but then it doesn’t parse the lines correctly to get the Frac Redu. Can someone please help with how the code needs to be modified?
>>
>> HEH 1268: Offset -0.13262 V Pred Eo -0.16262 V Frac Redu 0.00588 Transitions 840
>> HEH 1271: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
>> HEH 1274: Offset -0.17568 V Pred Eo -0.20568 V Frac Redu 0.00112 Transitions 160
>> HEH 1277: Offset -0.16433 V Pred Eo -0.19433 V Frac Redu 0.00173 Transitions 248
>> HEH 1280: Offset -0.06561 V Pred Eo -0.09561 V Frac Redu 0.07324 Transitions 7284
>> HEH 1283: Offset -0.22268 V Pred Eo -0.25268 V Frac Redu 0.00018 Transitions 26
>> HEH 1286: Offset -0.08489 V Pred Eo -0.11489 V Frac Redu 0.03614 Transitions 4936
>> HEH 1289: Offset -0.19174 V Pred Eo -0.22174 V Frac Redu 0.00060 Transitions 86
>> HEH 1292: Offset -0.15631 V Pred Eo -0.18631 V Frac Redu 0.00236 Transitions 338
>> HEH 1295: Offset -0.17877 V Pred Eo -0.20877 V Frac Redu 0.00099 Transitions 142
>> HEH 1298: Offset -0.11424 V Pred Eo -0.14424 V Frac Redu 0.01190 Transitions 1626
>> HEH 1301: Offset -0.21028 V Pred Eo -0.24028 V Frac Redu 0.00029 Transitions 42
>> HEH 1304: Offset -0.15182 V Pred Eo -0.18182 V Frac Redu 0.00281 Transitions 402
>> HEH 1307: Offset -0.18585 V Pred Eo -0.21585 V Frac Redu 0.00075 Transitions 108
>> HEH 1310: Offset -0.20105 V Pred Eo -0.23105 V Frac Redu 0.00042 Transitions 60
>> HEH 1313: Offset -0.15855 V Pred Eo -0.18855 V Frac Redu 0.00217 Transitions 310
>> HEH 1316: Offset -0.13598 V Pred Eo -0.16598 V Frac Redu 0.00517 Transitions 740
>> HEH 1319: Offset -0.17701 V Pred Eo -0.20701 V Frac Redu 0.00106 Transitions 152
>>
>> Best,
>> Matthew
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Furldefense.proofpoint.com%2Fv2%2Furl%3Fu%3Dhttps-3A__nam10.safelinks.protection.outlook.com_-3Furl-3Dhttps-253A-252F-252Furldefense.proofpoint.com-252Fv2-252Furl-253Fu-253Dhttp-2D3A-5F-5Flists.ambermd.org-5Fmailman-5Flistinfo-5Famber-2526d-253DDwIGaQ-2526c-253D-2D35OiAkTchMrZOngvJPOeA-2526r-253Dv2sP0NcXooh0AheKYAtw9Cd7J0EdSVQG4YWEXaXdqLM-2526m-253DLzb5W-2DOBz6ivt8WhNDZfkyNCli9Jgb6yRnwIt5KIfhg-2526s-253DfJ4KMwFiQxLhOUtIg2p8SSEMHdUD3jSvlvNG41LEmow-2526e-253D-26amp-3Bdata-3D04-257C01-257C-257C2e6bd65f479b4e72531808d94989dccc-257C17f1a87e2a254eaab9df9d439034b080-257C0-257C0-257C637621678727460139-257CUnknown-257CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0-253D-257C1000-26amp-3Bsdata-3DHLosraBmgtdprxnx-252Bkand-252Fopwl3H0-252BfmGMa3zrv0jiU-253D-26amp-3Breserved-3D0%26d%3DDwIGaQ%26c%3D-35OiAkTchMrZOngvJPOeA%26r%3Dv2sP0NcXooh0AheKYAtw9Cd7J0EdSVQG4YWEXaXdqLM%26m%3DkGTUBuvOjRJTcKswoUblvGhmb3w3jWjpVbSQHpsSv7U%26s%3DmAEW9nF5T9vBkJlQajVPZ0mAeO1WXn2T5xuh4xQ2t9c%26e%3D&amp;data=04%7C01%7C%7C8ab05fde129c447060d908d9498c75d9%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637621689891902589%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&amp;sdata=BQkyqLMB0laMyXf5DogmCBK66Qu0X7IbRJDYHUSoExU%3D&amp;reserved=0
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Furldefense.proofpoint.com%2Fv2%2Furl%3Fu%3Dhttps-3A__nam10.safelinks.protection.outlook.com_-3Furl-3Dhttp-253A-252F-252Flists.ambermd.org-252Fmailman-252Flistinfo-252Famber-26amp-3Bdata-3D04-257C01-257C-257C2e6bd65f479b4e72531808d94989dccc-257C17f1a87e2a254eaab9df9d439034b080-257C0-257C0-257C637621678727460139-257CUnknown-257CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0-253D-257C1000-26amp-3Bsdata-3D1v9jrTuIaZbrUaiqwrP1mt69lTnlKevU9DLp7vHAlEo-253D-26amp-3Breserved-3D0%26d%3DDwIGaQ%26c%3D-35OiAkTchMrZOngvJPOeA%26r%3Dv2sP0NcXooh0AheKYAtw9Cd7J0EdSVQG4YWEXaXdqLM%26m%3DkGTUBuvOjRJTcKswoUblvGhmb3w3jWjpVbSQHpsSv7U%26s%3DIYg3-WIDcN6Z4Xu6fygvs-myaZLV06MEbC78UDSjVOU%26e%3D&amp;data=04%7C01%7C%7C8ab05fde129c447060d908d9498c75d9%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637621689891902589%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&amp;sdata=DgDlC2oILO9rHXXbnN95suEF%2BdShANX7k%2FI%2FFkuiEn0%3D&amp;reserved=0
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://nam10.safelinks.protection.outlook.com/?url=https%3A%2F%2Furldefense.proofpoint.com%2Fv2%2Furl%3Fu%3Dhttp-3A__lists.ambermd.org_mailman_listinfo_amber%26d%3DDwIGaQ%26c%3D-35OiAkTchMrZOngvJPOeA%26r%3Dv2sP0NcXooh0AheKYAtw9Cd7J0EdSVQG4YWEXaXdqLM%26m%3DkGTUBuvOjRJTcKswoUblvGhmb3w3jWjpVbSQHpsSv7U%26s%3DprnVGS56IURr2ZnGkU9ZmxQhFNCTUX5xdIXc2VGmtpo%26e%3D&amp;data=04%7C01%7C%7C8ab05fde129c447060d908d9498c75d9%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637621689891902589%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&amp;sdata=DCVUEoiCTE1pw2UkPmS7gOgw14ty8t7ghnLDlLUDdkQ%3D&amp;reserved=0
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://nam10.safelinks.protection.outlook.com/?url=http%3A%2F%2Flists.ambermd.org%2Fmailman%2Flistinfo%2Famber&amp;data=04%7C01%7C%7C8ab05fde129c447060d908d9498c75d9%7C17f1a87e2a254eaab9df9d439034b080%7C0%7C0%7C637621689891912586%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&amp;sdata=GsFRCrduTXNPYrhKBwb%2FcMpAVm0vQ8UeirTWZDOQVj8%3D&amp;reserved=0


_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Jul 17 2021 - 19:00:03 PDT
Custom Search