Dear all,
I found out that the box size information listed in XLEAP after add the
solvent is different with that in ".inpcrd" file. Why ? Am I wrong? Which
one should I select to set the A, B, C parameters of PME box in the input
file? Thank you in advanced.
XLEAP information:
> solvateoct a TIP3PBOX 10.0
Scaling up box by a factor of 1.371926 to meet diagonal cut criterion
Solute vdw bounding box: 34.115 45.712 32.074
Total bounding box for atom centers: 73.150 73.150 73.150
(box expansion for 'iso' is 46.1%)
Solvent unit box: 18.774 18.774 18.774
Volume: 203847.880 A^3 (oct)
Total mass 107696.280 amu, Density 0.877 g/cc
Added 5536 residues.
Last line in ".inpcrd" file:
64.2159170 64.2159170 64.2159170 109.4712190 109.4712190 109.4712190
Best Wishes,
Chengwen
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Received on Sun Apr 23 2006 - 06:07:08 PDT
