[AMBER] problem with chamber & vmd generated psf (line 2349 of file psfprm.F90)

From: Marc van der Kamp <marcvanderkamp.gmail.com>
Date: Tue, 5 Aug 2014 17:27:19 +0100


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

(or variations on this, e.g. with -str to add the additional
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!
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Received on Tue Aug 05 2014 - 09:30:03 PDT
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