Hi,
Please use MMPBSA.py program in AmberTools16
http://ambermd.org/tutorials/advanced/tutorial3/py_script/
Hai
On Sat, Oct 8, 2016 at 5:04 AM, 康宁 <sherry.k_007.sjtu.edu.cn> wrote:
>
> Dear amber users:
> I'm trying to use mm_pbsa.py to calculate decomposition free energy.
> After I ran that input file, there was an error "Found unknown atflg DC",
> but DC is the correct section name of decomposition, so I don't know how to
> modify the bug.
>
> Any help will be appreciated, thank you at advance.
>
> The input file--binding_energy.mmpbsa-- is attached below:
>
> .GENERAL
> VERBOSE 1
> PARALLEL 0
> PREFIX snapshot
> PATH ./
> START 1
> STOP 150
> OFFSET 1
> COMPLEX 1
> RECEPTOR 1
> LIGAND 1
> COMPT ./complex.prmtop
> RECPT ./receptor.prmtop
> LIGPT ./GDP.prmtop
> GC 0
> AS 0
> DC 1
> MM 1
> GB 1
> PB 1
> MS 0
> NM 0
> .PB
> PROC 2
> REFE 0
> INDI 1.0
> EXDI 80.0
> SCALE 2
> LINIT 1000
> ISTRNG 0
> RADIOPT 0
> PRBRAD 1.4
> INP 1
> SURFTEN 0.00542
> SURFOFF 0.92
> .MM
> DIELC 1.0
> .GB
> IGB 5
> GBSA 2
> SALTCON 0
> EXTDIEL 80.0
> INTDIEL 1.0
> SURFTEN 0.00542
> SURFOFF 0.92
> .DC
> DCTYPE 2
> COMREC 1-189,191
> COMLIG 190
> .PROGRAMS
>
>
>
> --
> Kang Ning
> School of pharmacy
> SJTU
>
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Received on Tue Nov 15 2016 - 19:00:03 PST
