Hello,
Encouraged by the recent update of chamber related to better support for
VMD psfgen generated psf files, I decided to try it out (after updating
AmberTools14 with updates 1-7 and recompiling).
Unfortunately, when I ran:
$AMBERHOME/bin/chamber -cmap -top top_all36_prot_lig.rtf -param
par_all36_prot_cgenff_lig.prm -psf ionized.psf -crd ionized.crd -p
1ohp_rs1_charmm.prmtop -inpcrd 1ohp_rs1_charmm.inpcrd -box 72.180 83.115
69.771
(or variations on this, e.g. with -str to add the additional
parameters/topogies)
I get the following error:
At line 2349 of file psfprm.F90
Fortran runtime error: Bad value during integer read
I've run out of time to do more testing today (and no time tomorrow), so I
would like to check if anyone has seen this or has an idea what it may be
caused by.
lines 2341-2349 in psfprm.F90:
read(psf_unit,fmt01) ii, & ! 1
lsegid, & ! AAL
iresid(i), & ! 1
lresat(i), & ! ASN
atom_label(i), & ! N
iac(i), & ! 54
cg(i), & ! -0.47000
amass(i), & ! 14.0070
imove(i) ! 0
Any insight welcome; many thanks in advance!
Marc
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Received on Tue Aug 05 2014 - 09:30:03 PDT
