Re: [AMBER] difficulty reading a frcmod file in amber

From: Elvis Martis <elvis.martis.bcp.edu.in>
Date: Mon, 23 Oct 2017 09:24:27 +0000

HI,
There must be a space after the comment line (first line).
Attached the modified frcmod file, check if this works

Best Regards
Elvis Martis
Mumbai, INDIA.

________________________________________
From: Eugene Cha <eugenekhcha.gmail.com>
Sent: 23 October 2017 12:11
To: amber.ambermd.org
Subject: [AMBER] difficulty reading a frcmod file in amber

When loading my frcmod file

I get a


Reading title:
vffdt
Unknown keyword:
 in parameter file. Perhaps a format error?
Unknown keyword:
 in parameter file. Perhaps a format error?

i've looked at a dozen frcmod miles on amber/dat/leap/parm

and I can't for the life of me figure out what the format error is.


Would anybody willing to take a look?


i took a look at the amber frcmod file format page and I don't understand
what these symbols mean

 - 2 - ***** INPUT FOR ATOM SYMBOLS AND MASSES *****

                    KNDSYM , AMASS, ATPOL

                        FORMAT(A2,2X,F10.2x,f10.2)

         KNDSYM The unique atom symbol used in the system.

         AMASS Atomic mass of the center having the symbol "KNDSYM".

         ATPOL The atomic polarizability for each atom (in A**3)
                    This is the type of polarizability used in sander
                    and gibbs. No parameters are supplied for this since
                    the feature is still in development (Amber 4.1).

              NOTE: All the unique atomic symbols and their masses must
                    be read. The input is terminated by a blank card.



How do I read FORMAT(A2,2X,F10.2x,f10.2)? What does it mean the input is
terminated by a blank card?


Thanks


Eugene


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Received on Mon Oct 23 2017 - 02:30:01 PDT
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