Enrico Morelli writes:
>Dear,
>
>We had properly compile amber 6 under RH 6.1 using pgroup compiler ver
>3.1.
>
>We tried to repeat, with sander 6, an energy minimization using NOE
>constraints already done with sander 5 for a protein of 73 residues.
>
>Before running sander 6 we changed the input file according to the
>manual chapter 6.3 of the SANDER module as indicated below.
>The program works properly without NOE (nmropt=0), on the contrary if
>nmropt=1 the program crashes creating a core file.
>The same thing occurred with sander_classic using the first input file.
I have no idea why, but the pgroup compiler is unable to read the NMROPT
stuff. I have seen this problem for a while but since I normally use gcc
instead of pgroup I never let it bother me.
If any AMBER developer wants to step up to debug this, I can provide an account
on my workstation which has the pgroup compiler license installed.
Dave
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Email: http://picasso.ucsf.edu/~dek
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Received on Fri Apr 14 2000 - 07:44:28 PDT
