Hi everyone!I just get into trouble when I run a decomposition scheme of MMGBSA. I just want to know about the energy of residues of my peptide, so I write like this :&decomp
idecomp=1, print_res="1-18"
dec_verbose=0,
but I get error reminder like this:DecompError: Mismatch in number of decomp terms!
Exiting. All files have been retained.but when I rewrite it like this:&decomp
idecomp=1, print_res="1-18, 25-26,35"
dec_verbose=0,It run successfully. I don`t know why this happened. Would you give me some advice?
BTW my output file is a little bit messy,can it be alignment?
Residue,Location,Internal,,,van der Waals,,,Electrostatic,,,Polar Solvation,,,Non-Polar Solv.,,,TOTAL,,
,,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean,Avg.,Std. Dev.,Std. Err. of Mean
ACE 1,L ACE 1,0.0,0.0,0.0,-0.45466666666666666,0.12270845561478244,0.02677718029837474,-0.5586190476190477,0.4296025268381919,0.09374695704668153,0.938952380952381,0.37445038786269313,0.08171177363744594,-0.06560331428571432,0.030460012912642817,0.006646919754358001,-0.13993664761904817,0.19673845848475205,0.04293185133882397
TRP 2,L TRP 2,0.0,0.0,0.0,-7.135666666666667,0.6150570498768061,0.13421645179889016,-2.8489047619047616,0.7634245467292454,0.16659289394162471,3.852666666666667,0.6921033045196234,0.1510293229376308,-1.0121022857142856,0.0356899218784494,0.0077881794550026156,-7.1440070476190485,0.7244600761179205,0.15809014937065907
LYS 3,L LYS 3,0.0,0.0,0.0,-1.7844761904761905,0.67735962306364,0.14781198787599456,-100.99885714285715,3.178568804707264,0.6936205785331593,98.97276190476188,3.284072861914602,0.716643451308282,-0.40135097142857135,0.03720954570666476,0.008119788560748112,-4.211922400000003,0.9538912920510693,0.2081561452658692
ARG 4,L ARG 4,0.0,0.0,0.0,-0.25757142857142856,0.022850594300016375,0.0049864084787881666,-68.34319047619049,1.212482994246488,0.26458548095148754,67.9564761904762,1.2472756833935204,0.2721778681727896,-0.0010388571428571456,0.0032357931873067047,0.0007061079625740664,-0.645324571428581,0.09542020374491253,0.020822395547103353
HIE 5,L HIE 5,0.0,0.0,0.0,-2.5811428571428574,0.48034920687372706,0.10482079050051697,-6.057476190476192,0.9041447744927923,0.19730056515771424,6.971285714285714,0.6259595409759113,0.1365955704048536,-0.40382708571428566,0.030066097673124605,0.006560960401858531,-2.0711604190476196,0.2761205682721613,0.06025444785911434
ILE 6,L ILE 6,0.0,0.0,0.0,-3.9779523809523805,0.42721829773887626,0.09322667560278962,0.5413809523809521,0.15340065070653386,0.033474766358008216,0.22833333333333325,0.20674721932449952,0.04511594201315028,-0.6442703999999999,0.0345758642874311,0.0075450721578892085,-3.852508495238098,0.5011908904532301,0.10936881872020224
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Received on Tue Jul 02 2019 - 18:30:02 PDT
