does the aptase_neutral.inpcrd file exist? if yes, is it corrupted?
if it is gone or corrupt you need to restore it from
your backup or else generate it again.
Gobind Bisht wrote:
> Hi all,
> I was running a minimisation on AMBER9 in windows using cygwin
> and the computer went off due to a power surge while the job was
> running. Now when i'm trying to run it again it's giving the following
> problem. What should I do? Please help...
> ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> -------------------------------------------------------
> Amber 9 SANDER 2006
> -------------------------------------------------------
>
> | Run on 07/11/2006 at 20:02:28
> [-O]verwriting output
>
> File Assignments:
> | MDIN: min1.in
> <http://min1.in>
>
> | MDOUT:
> min4.out
> |INPCRD:
> aptase_neutral.inpcrd
> | PARM:
> atpase_neutral.prmtop
> |RESTRT:
> min4.rst
> | REFC:
> refc
> | MDVEL:
> mdvel
> | MDEN:
> mden
> | MDCRD:
> mdcrd
> |MDINFO:
> mdinfo
> |INPDIP:
> inpdip
> |RSTDIP:
> rstdip
>
>
> Here is the input file:
>
> minimisation run for
> F1ATpase
> &cntrl
>
> imin =
> 1,
>
> ntpr=5,
>
> maxcyc
> =500,
> ncyc =
> 250,
> ntb =
> 0,
>
> igb=1,
>
> ntr =
> 0,
> cut =
> 10,
> /
>
>
>
>
>
>
>
>
> --------------------------------------------------------------------------------
>
> 1. RESOURCE USE:
> --------------------------------------------------------------------------------
>
> |
> Flags:
>
> | New format PARM file being parsed.
> | Version = 1.000 Date = 07/11/06 Time = 19:58:22
> NATOM = 49825 NTYPES = 21 NBONH = 25164 MBONA = 24977
> NTHETH = 57073 MTHETA = 33827 NPHIH = 107156 MPHIA = 66222
> NHPARM = 0 NPARM = 0 NNB = 274472 NRES = 3290
> NBONA = 24977 NTHETA = 33827 NPHIA = 66222 NUMBND = 60
> NUMANG = 125 NPTRA = 61 NATYP = 42 NPHB = 1
> IFBOX = 0 NMXRS = 43 IFCAP = 0 NEXTRA = 0
> NCOPY = 0
>
> Implicit solvent radii are modified Bondi radii
> (mbondi)
>
> | Memory Use Allocated
> | Real 3190341
> | Hollerith 302242
> | Integer 2505589
> | Max Pairs 1
> | nblistReal 0
> | nblist Int 0
> | Total 35892 kbytes
> | Duplicated 0 dihedrals
> | Duplicated 0 dihedrals
>
> --------------------------------------------------------------------------------
> 2. CONTROL DATA FOR THE RUN
> --------------------------------------------------------------------------------
>
>
>
>
> General flags:
> imin = 1, nmropt = 0
>
> Nature and format of input:
> ntx = 1, irest = 0, ntrx = 1
>
> Nature and format of output:
> ntxo = 1, ntpr = 5, ntrx = 1, ntwr
> = 500
> iwrap = 0, ntwx = 0, ntwv = 0, ntwe
> = 0
> ioutfm = 0, ntwprt = 0, idecomp = 0,
> rbornstat= 0
>
> Potential function:
> ntf = 1, ntb = 0, igb = 1, nsnb
> = 25
> ipol = 0, gbsa = 0, iesp = 0
> dielc = 1.00000, cut = 10.00000, intdiel = 1.00000
> saltcon = 0.00000, offset = 0.09000, gbalpha= 1.00000
> gbbeta = 0.00000, gbgamma = 0.00000, surften = 0.00500
> rdt = 0.00000, rgbmax = 25.00000
> alpb = 0
> scnb = 2.00000, scee = 1.20000
>
> Frozen or restrained atoms:
> ibelly = 0, ntr = 0
>
> Energy minimization:
> maxcyc = 500, ncyc = 250, ntmin = 1
> dx0 = 0.01000, drms = 0.00010
>
> Unit 30 Error on OPEN:
> aptase_neutral.inpcrd
>
>
> --
> -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> Gobind Singh Bisht
> Department Of Biotechnology
> IIT Kharagpur, Kharagpur-721302
> West Bengal,
-----------------------------------------------------------------------
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Received on Wed Jul 12 2006 - 06:07:16 PDT
