Dear Amber users
I have created a water box with 2500 molecules using packmol but
unfortunately when I started tleap to create solvated protein, tleap says *The
file contained 2500 atoms not in residue templates*. This means
leaprc.ff12SB can assign 5000 atoms but the rest (2500 atoms) it can not.
HETATM 1 H HOH A 1 40.000 29.282
35.278
HETATM 2 H HOH A 1 39.994 28.906
36.867
HETATM 3 O HOH A 1 39.950 28.534
35.940
HETATM 4 H HOH A 2 4.504 14.364
20.127
HETATM 5 H HOH A 2 3.405 14.946
19.070
HETATM 6 O HOH A 2 3.799 14.116
19.463
HETATM 7 H HOH A 3 9.279 23.841
30.179
HETATM 8 H HOH A 3 7.744 23.285
30.158
HETATM 9 O HOH A 3 8.707 23.020
30.172
HETATM 10 H HOH A 4 10.847 4.211
36.624
HETATM 11 H HOH A 4 9.917 3.432
37.717
HETATM 12 O HOH A 4 10.843 3.745
37.509
HETATM 13 H HOH A 5 0.007 33.605
26.953
HETATM 14 H HOH A 5 0.001 33.613
25.320
HETATM 15 O HOH A 5 0.506 33.325
26.133
should I load up tip3pbox.off
Please, any suggestions will be appreciated.
Regards,
said
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Received on Fri Feb 13 2015 - 04:30:02 PST
