AMBER Archive (2003)

Subject: Re: new-style prmtop file

From: chernhoe (chernhoe_at_imcb.nus.edu.sg)
Date: Mon Feb 24 2003 - 00:48:47 CST

>
> I can't reproduce your problem. The min.in file references trx.top, which
> *is* a new-format prmtop file. And the example script works for me.
>
> Can you post what the first few lines of

Here is what the first few lines of trx.top looked like.

  1654 14 832 838 1911 1138 3535 2155 0 0 9195 108
   838 1138 2155 42 91 42 27 0 0 0 0 0
     0 0 0 0 24 0
N H1 H2 H3 CA HA CB HB2 HB3 OG HG C O N H CA HA CB
HB2 HB3
CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3
CE HE2

 your trx.top file look like? Also,
> what machine/OS/compiler are you using?
>

I am using P4/RH8/standard gnu compilers.

> ..regards...dac
>
> --
>
> ==================================================================
> David A. Case | e-mail: case_at_scripps.edu
> Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
> The Scripps Research Institute | phone: +1-858-784-9768
> 10550 N. Torrey Pines Rd. | home page:
> La Jolla CA 92037 USA | http://www.scripps.edu/case
> ==================================================================
>