Hi,
Like this way:
source leaprc.ff99SB
source leaprc.gaff
loadamberprep cyh.prepin
mbox = copy CYH
solvatebox mbox CYH { 20.0 20.0 32.0 }
# solvatebox mbox MEOHBOX { 0.0 0.0 12.0 }
# solvatebox mbox TIP3PBOX { 0.0 0.0 35.0 }
SetBOX mbox vdw
saveamberparm mbox cyhbox.top cyhbox.crd
savePDB mbox cyhbox_leap.pdb
charge mbox
quit
Greeting,
Hector.
> Dear Amber users,
>
> I have develop library file for PEG molecule and want to solvate my
> simulation box using peg molecules rather than water. Could any one please
> guide how it could be done?
>
>
> thank you
> Iqbal
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> AMBER.ambermd.org
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>
--------------------------------------
Dr. Hector A. Baldoni
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
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Received on Mon Jul 28 2014 - 11:30:03 PDT
