[gmx-users] Methanol SOL :Number of solvent molecules = 0
sharada
sharada at ccmb.res.in
Mon Dec 10 11:30:46 CET 2007
Dear Gramacs users,
I am trying to simulate a peptide in Methanol. I am using Methanol216.gro file for the solvent. I could create the proper top and gro files of the peptide with the methanol solvent. However at the genbox step it says Number of solvent molecules =0
but when I open the final .gro file it has solvent molecules. Whereas the .top file does not contain the solvent molecules.
I am inserting the output of genbox and .gro file for information.
genbox -cp agg2box.gro -cs methanol216.gro -o agg2_b4em.gro -p agg2.top
Reading solute configuration
GROwing Monsters And Cloning Shrimps
Containing 71 atoms in 6 residues
Initialising van der waals distances...
Reading solvent configuration
"Methanol, 1 bar, 300K, equilibrated using PME, BdG 21-09-2001"
solvent configuration contains 648 atoms in 216 residues
Initialising van der waals distances...
Will generate new solvent configuration of 2x2x2 boxes
Generating configuration
Sorting configuration
Found 1 molecule type:
MeOH ( 3 atoms): 1728 residues
Calculating Overlap...
box_margin = 0.315
Removed 3042 atoms that were outside the box
Neighborsearching with a cut-off of 0.45
Table routines are used for coulomb: FALSE
Table routines are used for vdw: FALSE
Cut-off's: NS: 0.45 Coulomb: 0.45 LJ: 0.45
System total charge: 0.000
Neighborsearching with a cut-off of 0.45
Grid: 14 x 15 x 13 cells
Succesfully made neighbourlist
nri = 9007, nrj = 188363
Checking Protein-Solvent overlap: tested 693 pairs, removed 63 atoms.
Checking Solvent-Solvent overlap: tested 11134 pairs, removed 513 atoms.
Added 522 molecules
Generated solvent containing 1566 atoms in 522 residues
Writing generated configuration to agg2_b4em.gro
Back Off! I just backed up agg2_b4em.gro to ./#agg2_b4em.gro.1#
GROwing Monsters And Cloning Shrimps
Output configuration contains 1637 atoms in 528 residues
Volume : 35.0595 (nm^3)
Density : 752.963 (g/l)
Number of SOL molecules: 0
Processing topology
Back Off! I just backed up agg2.top to ./#agg2.top.1#
-----------------------------------------------------------------------------------------------------------------------------
agg2_b4em.gro file reads like this......
GROwing Monsters And Cloning Shrimps
1637
1VAL N 1 0.990 1.146 1.482
1VAL H1 2 0.961 1.053 1.507
1VAL H2 3 0.926 1.212 1.519
1VAL H3 4 0.994 1.154 1.382
1VAL CA 5 1.126 1.172 1.539
1VAL CB 6 1.229 1.061 1.497
1VAL CG1 7 1.372 1.085 1.552
1VAL CG2 8 1.189 0.918 1.542
1VAL C 9 1.170 1.317 1.498
1VAL O 10 1.202 1.344 1.382
2GLN N 11 1.175 1.411 1.595
2GLN H 12 1.145 1.386 1.687
2GLN CA 13 1.223 1.549 1.570
2GLN CB 14 1.153 1.643 1.673
2GLN CG 15 1.175 1.794 1.647
2GLN CD 16 1.115 1.887 1.752
2GLN OE1 17 1.180 1.929 1.847
2GLN NE2 18 0.990 1.924 1.740
2GLN HE21 19 0.936 1.892 1.662
2GLN HE22 20 0.949 1.985 1.808
2GLN C 21 1.379 1.558 1.572
---------
----------
- -------
526MeOH Me1 1629 2.760 3.368 2.738
526MeOH O2 1630 2.695 3.423 2.632
526MeOH H3 1631 2.615 3.371 2.606
527MeOH Me1 1632 0.288 3.224 2.925
527MeOH O2 1633 0.194 3.156 2.996
527MeOH H3 1634 0.212 3.059 2.983
528MeOH Me1 1635 2.506 3.095 2.599
528MeOH O2 1636 2.457 3.218 2.567
528MeOH H3 1637 2.390 3.204 2.494
3.30500 3.58500 2.95900
Why does it say there are no SOL molecules. Where exactly am I going wrong ?
Kindly advice me. Thankyou for your patience.
sharada
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