Were there any messages written to STDOUT and/or STDERR?
-Bill
On Mon, Sep 27, 2010 at 6:42 AM, juzer stationwala <juzer.niper.gmail.com>wrote:
> thank you for ypur reply
> this is my input file for calculation of energy
>
> REFIX snapshot
> PATH ./
> #
> COMPLEX 1
> RECEPTOR 1
> LIGAND 1
> #
> COMPT ./gsk-ref.prmtop
> RECPT ./gsk-nn.prmtop
> LIGPT ./lig.prmtop
> #
> GC 0
> AS 0
> DC 0
> #
> MM 1
> GB 1
> PB 1
> MS 1
> #
> NM 0
> PROC 2
> REFE 0
> INDI 1.0
> EXDI 80.0
> SCALE 2
> LINIT 1000
> PRBRAD 1.4
> ISTRNG 0.0
> RADIOPT 0
> NPOPT 1
> CAVITY_SURFTEN 0.0072
> CAVITY_OFFSET 0.00
> #
> SURFTEN 0.0072
> SURFOFF 0.00
> IGB 2
> GBSA 1
> SALTCON 0.00
> EXTDIEL 80.0
> INTDIEL 1.0
> #
> SURFTEN 0.0072
> SURFOFF 0.00
> #
>
>
> though there are values of parameters for all parameters in *
> snapshot_rec.all.out* & *snapshot_com.all.out* there are values for only
> one
> snapshot in *snapshot_lig.all.out* it reads as
>
> MM
> GB
> PB
> MS
> PB_SURFTEN 0.0072
> PB_SURFOFF 0.00
> GB_SURFTEN 0.0072
> GB_SURFOFF 0.00
> 1
> BOND = 7.5321 ANGLE = 30.7231 DIHED =
> 24.3906
> VDWAALS = 2.7254 EEL = 18.0142 EGB =
> -87.2634
> 1-4 VDW = 11.0897 1-4 EEL = -88.9641 RESTRAINT =
> 0.0000
>
>
> please help me out on this issue
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>
--
Bill Miller III
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-6715
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Received on Mon Sep 27 2010 - 04:00:05 PDT
