Dear All,
I am running protein-ligand simulation by Amber16. I have prepared the system by tleap but after completing minimization and equilibration, I am unable to complete the production jobs because I keep on getting the following error in nohup.out file;
At line 138 of file inpcrd_dat.F90 (unit = 9, file = '4_prod2.rst') Fortran runtime error: End of file
The output file is not giving any error but unable to produce .rst file. I don’t know what has gone wrong ??
Can any one help me and guide me in this regard where I am doing wrong???
Following are the parameters for my production input file;
NPT production with no restrains
&cntrl
imin=0, ntx=7, irest=1, ntrx=1, ntxo=1,
ntpr=500, ntwx=500, ntwv=500, ntwe=500,
ntf=2, ntb=2, cut=8.0,
nstlim=500000,
t=0.0, dt=0.002,
ntt=3, gamma_ln=1.0, tempi=300.0, temp0=300.0,
vlimit=20, iwrap=1,
ntp=1, taup=1.0, pres0=1.0, comp=44.6,
ntc=2, tol=0.00000001,
/
I am facing this problem since one month. I have tried to use iwrap and decrease the ntpr to 100 steps but by decreasing number of ntpr steps I get more number of frames. I don’t know why 500 ntpr steps are not working properly without any visible error...
Thanks in advance
Regards,
Sehrish
Research Fellow,
Computational Chemistry Unit.
Dr. Panjwani Center for Molecular Medicine and Drug Research,
International Center for Chemical and Biological Sciences,
University of Karachi, Karachi-75270.
E-mail: sehrish.naz.outlook.com<mailto:sehrish.naz.outlook.com>
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Received on Mon Apr 09 2018 - 03:30:02 PDT
