> Dear mailing list, > > I am a new user of Relax and new to the field of dynamics as well. At the > moment I am trying to run the multimodel.py script myself, but am having > trouble getting relax to caluculate the m6 model. It will calculate the > m0 to m5 models, but then an error message comes up for model 6. > > relax> pipe.create(pipe_name='m6', pipe_type='mf') > > relax> sequence.read(file='sequence.out', dir=None, mol_name_col=None, > res_num_col=0, res_name_col=1, spin_num_col=None, spin_name_col=2, > sep=None) > Opening the file 'sequence.out' for reading. > Mol_name Res_num Res_name Spin_num Spin_name > None 1510 Ser None N > None 1511 Asn None N > None 1512 Glu None N > None 1513 His None N > None 1514 Asp None N > None 1515 Asp None N > None 1516 Cys None N > None 1517 Gln None N > None 1518 Val None N > None 1519 Thr None N > None 1520 Asn None N > None 1521 Pro None N > None 1522 Ser None N > None 1523 Thr None N > None 1524 Gly None N > None 1525 His None N > None 1526 Leu None N > None 1527 Phe None N > None 1528 Asp None N > None 1529 Leu None N > None 1530 Ser None N > None 1531 Ser None N > None 1532 Leu None N > None 1533 Ser None N > None 1534 Gly None N > None 1535 Arg None N > None 1536 Ala None N > None 1537 Gly None N > None 1538 Phe None N > None 1539 Thr None N > None 1540 Ala None N > None 1541 Ala None N > None 1542 Tyr None N > None 1543 Ser None N > None 1544 Glu None N > None 1545 Lys None N > None 1546 Gly None N > None 1547 Leu None N > None 1548 Val None N > None 1549 Tyr None N > None 1550 Met None N > None 1551 Ser None N > None 1552 Ile None N > None 1553 Cys None N > None 1554 Gly None N > None 1555 Glu None N > None 1556 Asn None N > None 1557 Glu None N > None 1558 Asn None N > None 1559 Cys None N > None 1560 Pro None N > None 1561 Pro None N > None 1562 Gly None N > None 1563 Val None N > None 1564 Gly None N > None 1565 Ala None N > None 1566 Cys None N > None 1567 Phe None N > None 1568 Gly None N > None 1569 Gln None N > None 1570 Thr None N > None 1571 Arg None N > None 1572 Ile None N > None 1573 Ser None N > None 1574 Val None N > None 1575 Gly None N > None 1576 Lys None N > None 1577 Ala None N > None 1578 Asn None N > None 1579 Lys None N > None 1580 Arg None N > None 1581 Leu None N > None 1582 Arg None N > None 1583 Tyr None N > None 1584 Val None N > None 1585 Asp None N > None 1586 Gln None N > None 1587 Val None N > None 1588 Leu None N > None 1589 Gln None N > None 1590 Leu None N > None 1591 Val None N > None 1592 Tyr None N > None 1593 Lys None N > None 1594 Asp None N > None 1595 Gly None N > None 1596 Ser None N > None 1597 Pro None N > None 1598 Cys None N > None 1599 Pro None N > None 1600 Ser None N > None 1601 Lys None N > None 1602 Ser None N > None 1603 Gly None N > None 1604 Leu None N > None 1605 Ser None N > None 1606 Tyr None N > None 1607 Lys None N > None 1608 Ser None N > None 1609 Val None N > None 1610 Ile None N > None 1611 Ser None N > None 1612 Phe None N > None 1613 Val None N > None 1614 Cys None N > None 1615 Arg None N > None 1616 Pro None N > None 1617 Glu None N > None 1618 Ala None N > None 1619 Gly None N > None 1620 Pro None N > None 1621 Thr None N > None 1622 Asn None N > None 1623 Arg None N > None 1624 Pro None N > None 1625 Met None N > None 1626 Leu None N > None 1627 Ile None N > None 1628 Ser None N > None 1629 Leu None N > None 1630 Asp None N > None 1631 Lys None N > None 1632 Gln None N > None 1633 Thr None N > None 1634 Cys None N > None 1635 Thr None N > None 1636 Leu None N > None 1637 Phe None N > None 1638 Phe None N > None 1639 Ser None N > None 1640 Trp None N > None 1641 His None N > None 1642 Thr None N > None 1643 Pro None N > None 1644 Leu None N > None 1645 Ala None N > None 1646 Cys None N > None 1647 Glu None N > None 1648 Gln None N > None 1649 Ala None N > None 1650 Thr None N > None 1651 Lys None N > None 1652 Glu None N > None 1653 His None N > > relax> structure.read_pdb(file='structure.pdb', dir=None, read_mol=None, > set_mol_name=None, read_model=None, set_model_num=None, parser='internal') > > Internal relax PDB parser. > Opening the file 'structure.pdb' for reading. > Adding molecule 'structure_mol1' to model None (from the original molecule > number 1 of model None) > > relax> relax_data.read(ri_label='R1', frq_label='600', frq=600000000.0, > file='R1.out', dir=None, mol_name_col=None, res_num_col=0, res_name_col=1, > spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) > Opening the file 'R1.out' for reading. > > relax> relax_data.read(ri_label='R2', frq_label='600', frq=600000000.0, > file='R2.out', dir=None, mol_name_col=None, res_num_col=0, res_name_col=1, > spin_num_col=None, spin_name_col=None, data_col=2, error_col=3, sep=None) > Opening the file 'R2.out' for reading. > > relax> relax_data.read(ri_label='NOE', frq_label='600', frq=600000000.0, > file='NOE.out', dir=None, mol_name_col=None, res_num_col=0, > res_name_col=1, spin_num_col=None, spin_name_col=None, data_col=2, > error_col=3, sep=None) > Opening the file 'NOE.out' for reading. > > relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0, > angle_units='deg', param_types=0, spheroid_type=None, fixed=True) > > relax> value.set(val=1.0200000000000001e-10, param='bond_length', > spin_id=None) > > relax> value.set(val=-0.00017199999999999998, param='csa', spin_id=None) > > relax> value.set(val='15N', param='heteronucleus', spin_id=None) > > relax> value.set(val='1H', param='proton', spin_id=None) > > relax> model_free.select_model(model='m6', spin_id=None) > > relax> grid_search(lower=None, upper=None, inc=11, constraints=True, > verbosity=1) > RelaxError: All parameters are fixed. > > > ------------------------------------------------------------------------------------------------------------------------------------------- > > Any ideas? Should I be setting the spin id? I don't understand why model > 6 is the problem in particular. > > I'd be very grateful if you could help me out - I feel a bit overwhelmed! > > Maddy Strickland > > (University of Bristol, 2nd year PhD) > >
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