Good afternoon,
I am encountering an error when I attempt to execute a certain input
coordinate file with AmberTools16.
Previously, using AmberTools15 to prepare the inpcrd file, I would
execute the following commands in leap:
****************************************
source leaprc.ff14SB (or whatever for water)
source leaprc.gaff
CAT=loadmol2 cat.mol2
loadamberparams cat.frcmod
solvatebox CAT commands
saveamberparm CAT inpcrd prmtop
*****************************************
I would then execute a minimization with Sander, no problem. In
particular, the minimization output file would begin with, after the echo,
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
***********************************************
The minimization finishes just fine. However, I am screwing up something
in AmberTools16. Using leap again, I follow the same above commands,
attempt to do the same minimization, and it crashes. The output file for
minimization has the error:
****************************************************
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags:
getting new box info from bottom of inpcrd
| New format inpcrd file being parsed.
| Version = 1.000 Date = 06/12/17 Time = 13:28:32
AMOEBA_get_ucell_info: UNIT_CELL_PARAMETERS missing
***********************************************************
i.e., it seems the inpcrd file produced in leap is different now. Can
someone advise on the nature of the problem? I below copy/paste my
minimization file.
Minimize
&cntrl
imin=1,
ntx=1,
irest=0,
maxcyc=8000,
ncyc=4000,
ntpr=100,
ntwx=0,
cut=9.0
/
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Received on Mon Jun 12 2017 - 11:00:02 PDT
