HI,
It seems there are extra blank lines and some illegal characters in your input file.
The input file begins with a blank or a comment line, followed by &cntrl, without any blank lines you start adding your control variables and then when your input parameters are all entered, terminaye &cntrl with \ followed by a blank line. The illegal characters in this line " cut=999.,rgbmax=999." replace it by " cut=999, rgbmax=999,"
See the attached .in file
Best Regards
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Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
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________________________________
From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Sent: 13 May 2017 17:51:35
To: amber.ambermd.org
Subject: [AMBER] error: At line 551 of file mdin_ctrl_dat.F90 (unit = 5, file = 'heat.mdin')
Dear Amber users
I am running implicit solvation simulation, and now wanna heat up the system. But I get the following error:
At line 551 of file mdin_ctrl_dat.F90 (unit = 5, file = 'heat.mdin')
This is my input file(heat.mdin):
&ctrl
imin=0, irest=0, ntx=1,
nstlim=300000, dt=0.002,
ntc=2, ntf=2, ioutfm=1, ig=-1,
ntt=3, gamma_ln=5.0,
tempi=100.0, temp0=300.0,
ntpr=100, ntwx=100, ntwr=100
ntb=0, igb=8, gbsa=1,
cut=999.,rgbmax=999.
/
I think the input file looks fine but I cannot figure out what the error goes back to? In the mdout file it does not type any comment on the error, and it just shows the input parameters. Also the parameter file is attached.
I would appreciate if you help me figure this out
Thanks
Ramin
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- application/octet-stream attachment: heat.in
Received on Sat May 13 2017 - 06:30:02 PDT
